2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole

C23H19ClN2O3 — CID 5004056

IUPAC2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-18-12-8-15(9-13-18)20(14-26(27)28)22-19-4-2-3-5-21(19)25-23(22)16-6-10-17(24)11-7-16/h2-13,20,25H,14H2,1H3
InChIKeyVYFIVIQYNCSYIM-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.91
Rot. Bonds6

About 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole

2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole (PubChem CID 5004056) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
PubChem CID5004056
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C23H19ClN2O3/c1-29-18-12-8-15(9-13-18)20(14-26(27)28)22-19-4-2-3-5-21(19)25-23(22)16-6-10-17(24)11-7-16/h2-13,20,25H,14H2,1H3
InChIKeyVYFIVIQYNCSYIM-UHFFFAOYSA-N
XLogP5.91
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.91
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'}

Analyze 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-1H-indole
CID 7095446
2-(4-fluorophenyl)-3-(2-nitro-1-phenylethyl)-1H-indole
CID 71623048
2-(4-chlorophenyl)-3-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1H-indole
CID 1185471
3-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 3478948
3-[(1S)-1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-2-(4-methylphenyl)-1H-indole
CID 1226521
2-(4-chlorophenyl)-3-(4-methoxyphenyl)-1H-indole
CID 71517931
3-[2-nitro-1-(1H-pyrrol-2-yl)ethyl]-2-phenyl-1H-indole
CID 162649835
3-[2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]-2-phenyl-1H-indole
CID 162656098
3-[(1R)-2-nitro-1-pyridin-2-ylethyl]-2-phenyl-1H-indole
CID 71605070
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
3-chloro-2-(4-methoxyphenyl)-1H-quinolin-4-one
CID 70694151

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The IUPAC name of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole (CID 5004056) is 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The canonical SMILES for 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole is COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
The InChIKey is VYFIVIQYNCSYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-29-18-12-8-15(9-13-18)20(14-26(27)28)22-19-4-2-3-5-21(19)25-23(22)16-6-10-17(24)11-7-16/h2-13,20,25H,14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole?
2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole has a molecular weight of 406.87 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole is sourced from PubChem (CID 5004056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).