2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C32H28N2O3 — CID 46233003

IUPAC2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIInChI=1S/C32H28N2O3/c1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-18H,19-20H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyHOWMTYZTQKZIEQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.60
Rot. Bonds7

About 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46233003) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46233003
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12
InChIInChI=1S/C32H28N2O3/c1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-18H,19-20H2,1-2H3,(H,33,35)(H,36,37)
InChIKeyHOWMTYZTQKZIEQ-UHFFFAOYSA-N
XLogP6.60
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

Carmoxirole
CID 57364
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
5-(3-Carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
CID 9863791
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
Substituted biphenyl derivative, 36ae
CID 44592765
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 46233003) is 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HOWMTYZTQKZIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-21-22(2)34(20-24-12-14-25(15-13-24)27-10-6-7-11-28(27)32(36)37)30-17-16-26(18-29(21)30)31(35)33-19-23-8-4-3-5-9-23/h3-18H,19-20H2,1-2H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(benzylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).