1-methyl-2-(4-nitrophenyl)-3-phenylindole

C21H16N2O2 — CID 160683376

IUPAC1-methyl-2-(4-nitrophenyl)-3-phenylindole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2O2/c1-22-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)21(22)16-11-13-17(14-12-16)23(24)25/h2-14H,1H3
InChIKeyROLCOKFIRFVADE-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.42
Rot. Bonds3

About 1-methyl-2-(4-nitrophenyl)-3-phenylindole

1-methyl-2-(4-nitrophenyl)-3-phenylindole (PubChem CID 160683376) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-methyl-2-(4-nitrophenyl)-3-phenylindole.

Molecular Properties

Compound Name1-methyl-2-(4-nitrophenyl)-3-phenylindole
PubChem CID160683376
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name1-methyl-2-(4-nitrophenyl)-3-phenylindole
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2O2/c1-22-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)21(22)16-11-13-17(14-12-16)23(24)25/h2-14H,1H3
InChIKeyROLCOKFIRFVADE-UHFFFAOYSA-N
XLogP5.42
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.42
H-Bond Donors ≤ 50
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

1-methyl-2,3-diphenylindole
CID 11426096
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
CID 752812
1-methyl-3-(2-nitropropyl)-2-phenylindole
CID 178074863
(1-methyl-5-nitro-3-phenylindol-2-yl)methanamine;hydrochloride
CID 13071415
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
3-bromo-1-methyl-4-phenylquinolin-2-one
CID 50999162
4-methyl-2-(4-nitrophenyl)pyrrolo[1,2-a]benzimidazole
CID 12921129
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
N-[(1-methyl-5-nitro-3-phenylindol-2-yl)methyl]ethanamine
CID 71148623

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-nitrophenyl)-3-phenylindole?
The IUPAC name of 1-methyl-2-(4-nitrophenyl)-3-phenylindole (CID 160683376) is 1-methyl-2-(4-nitrophenyl)-3-phenylindole.
What is the SMILES notation for 1-methyl-2-(4-nitrophenyl)-3-phenylindole?
The canonical SMILES for 1-methyl-2-(4-nitrophenyl)-3-phenylindole is Cn1c(-c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-2-(4-nitrophenyl)-3-phenylindole?
The InChIKey is ROLCOKFIRFVADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-22-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)21(22)16-11-13-17(14-12-16)23(24)25/h2-14H,1H3.
What are the key properties of 1-methyl-2-(4-nitrophenyl)-3-phenylindole?
1-methyl-2-(4-nitrophenyl)-3-phenylindole has a molecular weight of 328.37 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-nitrophenyl)-3-phenylindole is sourced from PubChem (CID 160683376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).