2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C36H36N2O3 — CID 53362018

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C36H36N2O3/c1-22(2)27-14-16-28(17-15-27)24(4)37-35(39)30-18-19-34-33(20-30)23(3)25(5)38(34)21-26-10-12-29(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1
InChIKeyZVFXZTVFMARNCX-DEOSSOPVSA-N
MW544.70 g/mol
LogP8.29
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53362018) has the molecular formula C36H36N2O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53362018
Molecular FormulaC36H36N2O3
Molecular Weight544.70 g/mol
Exact Mass544.27
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C36H36N2O3/c1-22(2)27-14-16-28(17-15-27)24(4)37-35(39)30-18-19-34-33(20-30)23(3)25(5)38(34)21-26-10-12-29(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1
InChIKeyZVFXZTVFMARNCX-DEOSSOPVSA-N
XLogP8.29
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carmoxirole
CID 57364
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
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-p-tolyl-1H-indole-6-carboxylic acid
CID 5275449
Substituted biphenyl derivative, 36ae
CID 44592765
(3H)JB-93182
CID 9939572
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
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
2-[4-[[5-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074285
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53362018) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZVFXZTVFMARNCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H36N2O3/c1-22(2)27-14-16-28(17-15-27)24(4)37-35(39)30-18-19-34-33(20-30)23(3)25(5)38(34)21-26-10-12-29(13-11-26)31-8-6-7-9-32(31)36(40)41/h6-20,22,24H,21H2,1-5H3,(H,37,39)(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 544.70 g/mol, XLogP of 8.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53362018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).