1<i>H</i>-Indole-3-carbaldehyde

Dileep, C. S.; Abdoh, Muneer; Chakravarthy, M. P.; Mohana, K. N.; Sridhar, M. A.

doi:10.1107/s1600536812040573

Cited by 5 publications

(8 citation statements)

References 2 publications

(1 reference statement)

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“…The geometric parameters of the title molecule ( Fig. 1) agree well with reported similar structure (Dileep et al, 2012;Wu et al, 2012). The dihedral angle between the two indole moieties is 33.72 3…”

Section: S1 Commentsupporting

confidence: 84%

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1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

Ramathilagam

Umarani²,

Venkatesan

et al. 2014

Acta Cryst E

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Section: S1 Commentsupporting

confidence: 84%

“…For the biological activity of indole derivatives, see: Macor et al (1992); Andreani et al (2001); Quetin-Leclercq (1994); Mukhopadhyay et al (1981); Singh et al (2000). For related structures see: Dileep et al (2012); Wu et al (2012)…”

Section: Related Literaturementioning

confidence: 99%

1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

Ramathilagam

Umarani²,

Venkatesan

et al. 2014

Acta Cryst E

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“…The theoretically calculated bond length, bond angle and dihedral angle of the BICA molecule was compared with the experimental XRD values listed in Table 1 30 . The geometry optimization was carried out in order to find the most stable molecular structure.…”

Section: Resultsmentioning

confidence: 99%

Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde

S¹,

A²,

Kaviyarasu

2020

J of Molecular Recognition

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Spectroscopic investigations are performed for 5‐Bromo‐1H‐indole‐carboxaldehyde by using experimental (FT‐IR, FT‐Raman) and theoretical (DFT) calculations. Vibrational assignments of the fundamental modes were assigned on the basis of Potential energy distribution (PED) calculations. Electron Localization Function (ELF) and Local Orbital Localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. Frontier molecular orbitals (FMOs) and related molecular properties were computed. The electron‐hole distribution of the molecule was also computed using Multiwfn 3.3.9 software to predict the charge transfer within the molecule. The total and partial density of states (TDOS and PDOS) and also the overlap population density of states (OPDOS) spectra were simulated. UV‐Vis spectrum of the compound was also recorded. The reactive sites of the compound were studied from the MEP and Fukui function analysis. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. The lung cancer activity of the title compound against p53 tumor suppressor proteins was studied using molecular docking analysis. The in‐vitro cytotoxic activity of the molecule against human pulmonary lung cancer cell lines (A549) was determined by MTT assay.

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“…The NICA mol- The C H bond lengths in the indole ring lie between 1.076 and 1.475, which shows good agreement with the experimental values. 37 The deviation in the calculated bond angles of C3-C9-C4 and C4-C9-C8 from the experimental values is due to the substitution of nitro group at the C4 position of the indole ring.…”

Section: Molecular Geometry Analysismentioning

confidence: 91%

“…The optimized structural parameters of the NICA molecule were listed in Table 1, which were compared with the available XRD data of the molecule, indole-3-carboxaldehyde. 37 The geometry optimization was performed to find the most stable molecular structure. The NICA mol- The C H bond lengths in the indole ring lie between 1.076 and 1.475, which shows good agreement with the experimental values.…”

Section: Molecular Geometry Analysismentioning

confidence: 99%

Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent

Jeyaseelan¹,

Benial²

2020

J of Molecular Recognition

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The 4-nitro-1H-indole-carboxaldehyde (NICA) molecule was characterized experimentally using FT-IR, FT-Raman and UV-Vis spectra, and it was studied theoretically using DFT calculations. The optimized structure of the NICA molecule was determined by DFT calculations using B3LYP functional with cc-pVTZ basis set. The electron localization function (ELF) and local orbital localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. The experimental and theoretical wavenumbers of the title molecule were assigned using VEDA 4.0 program. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. Frontier molecular orbitals (FMOs) and related molecular properties were calculated. UV-Vis spectrum was calculated theoretically and validated experimentally. The reactive sites of the molecule were studied from the MEP surface and Fukui function analysis. The molecular docking analysis reveals that the NICA ligand shows better inhibitory activity against RAS, which causes lung cancer. The in vitro cytotoxic activity of the molecule against human lung cancer cell lines (A549) was determined by MTT assay. Thus, the NICA molecule can be used as a potential candidate for the development of the drug against lung cancer.

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1H-Indole-3-carbaldehyde

Abstract: In the title compound, C9H7NO, the benzene ring forms a dihedral angle of 3.98 (12)° with the pyrrole ring. In the crystal, N–H⋯O hydrogen bonds links the molecules into chains which run parallel to [02-1].

Cited by 5 publications

References 2 publications

1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde

Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent

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1H-Indole-3-carbaldehyde

Abstract: In the title compound, C9H7NO, the benzene ring forms a dihedral angle of 3.98 (12)° with the pyrrole ring. In the crystal, N–H⋯O hydrogen bonds links the mol­ecules into chains which run parallel to [02-1].

Cited by 5 publications

References 2 publications

1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

1-[6-(1H-Indol-1-yl)pyridin-2-yl]-1H-indole-3-carbaldehyde

Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde

Spectroscopic characterization, DFT studies, molecular docking and cytotoxic evaluation of 4‐nitro‐indole‐3‐carboxaldehyde: A potent lung cancer agent

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Abstract: In the title compound, C9H7NO, the benzene ring forms a dihedral angle of 3.98 (12)° with the pyrrole ring. In the crystal, N–H⋯O hydrogen bonds links the molecules into chains which run parallel to [02-1].