1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide

C23H28N2O — CID 20940136

IUPAC1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCC(C)C)cc12
InChIInChI=1S/C23H28N2O/c1-16(2)12-13-24-23(26)20-10-11-22-21(14-20)17(3)18(4)25(22)15-19-8-6-5-7-9-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,24,26)
InChIKeyLIIFIJAIEIFNEU-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.08
Rot. Bonds6

About 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide

1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide (PubChem CID 20940136) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
PubChem CID20940136
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCC(C)C)cc12
InChIInChI=1S/C23H28N2O/c1-16(2)12-13-24-23(26)20-10-11-22-21(14-20)17(3)18(4)25(22)15-19-8-6-5-7-9-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,24,26)
InChIKeyLIIFIJAIEIFNEU-UHFFFAOYSA-N
XLogP5.08
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145
N-(3-methoxypropyl)-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940312
2,3-dimethyl-N-[2-(2-methylphenyl)ethyl]-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888436
1-benzyl-2,3-dimethyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]indole-5-carboxamide
CID 29096679
1-ethyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940085
2-[4-[[2,3-dimethyl-5-(4-phenylbutan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 71074997
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
2,3-dimethyl-N-[(2-methylphenyl)methyl]-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888438
2,3-dimethyl-N-[(1S)-1-naphthalen-1-ylethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099280
N,2,3-trimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20940314
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide?
The IUPAC name of 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide (CID 20940136) is 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide.
What is the SMILES notation for 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide?
The canonical SMILES for 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NCCC(C)C)cc12.
What is the InChIKey of 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide?
The InChIKey is LIIFIJAIEIFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-16(2)12-13-24-23(26)20-10-11-22-21(14-20)17(3)18(4)25(22)15-19-8-6-5-7-9-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,24,26).
What are the key properties of 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide?
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide is sourced from PubChem (CID 20940136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).