3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile

C21H13N3O2 — CID 102257074

IUPAC3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C21H13N3O2/c22-13-14-10-11-18-17(12-14)20(16-8-4-5-9-19(16)24(25)26)21(23-18)15-6-2-1-3-7-15/h1-12,23H
InChIKeyYQXDFLBRAYLGEP-UHFFFAOYSA-N
MW339.35 g/mol
LogP5.28
Rot. Bonds3

About 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile

3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile (PubChem CID 102257074) has the molecular formula C21H13N3O2 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
PubChem CID102257074
Molecular FormulaC21H13N3O2
Molecular Weight339.35 g/mol
Exact Mass339.10
IUPAC Name3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3[N+](=O)[O-])c2c1
InChIInChI=1S/C21H13N3O2/c22-13-14-10-11-18-17(12-14)20(16-8-4-5-9-19(16)24(25)26)21(23-18)15-6-2-1-3-7-15/h1-12,23H
InChIKeyYQXDFLBRAYLGEP-UHFFFAOYSA-N
XLogP5.28
TPSA82.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.35
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-3-phenyl-1H-indole-5-carbonitrile
CID 24792662
3,6-bis(2-nitrophenyl)-9H-carbazole
CID 129277402
4-(2-phenyl-1H-indol-3-yl)benzonitrile
CID 12065987
7-(2-chloro-6-nitrophenyl)-2,3-diphenyl-1H-indole
CID 156627187
9H-carbazole-3-carbonitrile
CID 21107343
8-nitronaphthalene-2-carbonitrile
CID 12060830
6-[3-(4-phenylphenyl)phenyl]-9H-carbazole-3-carbonitrile
CID 170260915
9H-carbazole-3-carbonitrile;hydrochloride
CID 153357556
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-nitro-2-phenyl-1H-indole
CID 14960157
4-[3-(3,4-dichlorophenyl)-4-oxo-1H-quinolin-2-yl]benzonitrile
CID 122395916

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile?
The IUPAC name of 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile (CID 102257074) is 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3[N+](=O)[O-])c2c1.
What is the InChIKey of 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile?
The InChIKey is YQXDFLBRAYLGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2/c22-13-14-10-11-18-17(12-14)20(16-8-4-5-9-19(16)24(25)26)21(23-18)15-6-2-1-3-7-15/h1-12,23H.
What are the key properties of 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile?
3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 102257074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).