3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

C31H27N3O3 — CID 71099487

IUPAC3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C31H27N3O3/c1-21-19-33(20-23-8-10-26(11-9-23)25-6-4-3-5-7-25)30-17-14-27(18-29(21)30)31(35)32-22(2)24-12-15-28(16-13-24)34(36)37/h3-19,22H,20H2,1-2H3,(H,32,35)/t22-/m0/s1
InChIKeyQQDVRSQAKFLJSO-QFIPXVFZSA-N
MW489.58 g/mol
LogP7.06
Rot. Bonds7

About 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide

3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (PubChem CID 71099487) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
PubChem CID71099487
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
SMILESCc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C31H27N3O3/c1-21-19-33(20-23-8-10-26(11-9-23)25-6-4-3-5-7-25)30-17-14-27(18-29(21)30)31(35)32-22(2)24-12-15-28(16-13-24)34(36)37/h3-19,22H,20H2,1-2H3,(H,32,35)/t22-/m0/s1
InChIKeyQQDVRSQAKFLJSO-QFIPXVFZSA-N
XLogP7.06
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157126623
3-[2-[[2,3-dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074718
carbon dioxide;N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 161240502
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
CID 159884874
carbon dioxide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 160630529
3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid
CID 126554107
N-[(1S)-1-(3-chlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099300
carbon dioxide;3-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indazole-5-carboxamide
CID 157403515
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-methylphenyl)ethyl]indole-5-carboxamide
CID 71074810
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The IUPAC name of 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide (CID 71099487) is 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is Cc1cn(Cc2ccc(-c3ccccc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
The InChIKey is QQDVRSQAKFLJSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21-19-33(20-23-8-10-26(11-9-23)25-6-4-3-5-7-25)30-17-14-27(18-29(21)30)31(35)32-22(2)24-12-15-28(16-13-24)34(36)37/h3-19,22H,20H2,1-2H3,(H,32,35)/t22-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide?
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 71099487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).