5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole

C27H20N2O2 — CID 159884874

IUPAC5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)cn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20N2O2/c30-29(31)24-15-16-27-25(17-24)26(23-9-5-2-6-10-23)19-28(27)18-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-17,19H,18H2
InChIKeyGHHKAVWZZJDAFR-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.93
Rot. Bonds5

About 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole

5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole (PubChem CID 159884874) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole.

Molecular Properties

Compound Name5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
PubChem CID159884874
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
SMILESO=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)cn2Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20N2O2/c30-29(31)24-15-16-27-25(17-24)26(23-9-5-2-6-10-23)19-28(27)18-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-17,19H,18H2
InChIKeyGHHKAVWZZJDAFR-UHFFFAOYSA-N
XLogP6.93
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.93
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-benzyl-3-(1,3-dioxolan-2-yl)-5-nitroindole
CID 170874219
9-benzyl-3,6-dinitrocarbazole
CID 5059102
(1-benzyl-5-nitroindol-3-yl)methyl 4-methylbenzoate
CID 2727943
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
1-benzyl-3-phenyl-5-pyrrol-1-ylindole
CID 141114506
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
1-[(4-nitrophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 23734789
2-chloro-6-nitro-4-phenylquinoline
CID 21488599
(3R)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 93120140
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-N-[(2R)-3-methylbutan-2-yl]-3-phenylpropanamide
CID 93120172
10-benzyl-2-nitroacridin-9-one
CID 12751568

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole?
The IUPAC name of 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole (CID 159884874) is 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole.
What is the SMILES notation for 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole?
The canonical SMILES for 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole is O=[N+]([O-])c1ccc2c(c1)c(-c1ccccc1)cn2Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole?
The InChIKey is GHHKAVWZZJDAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c30-29(31)24-15-16-27-25(17-24)26(23-9-5-2-6-10-23)19-28(27)18-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-17,19H,18H2.
What are the key properties of 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole?
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole has a molecular weight of 404.47 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole is sourced from PubChem (CID 159884874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).