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

C34H32N2O3 — CID 53481932

IUPAC2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C34H32N2O3/c1-21-9-13-26(14-10-21)23(3)35-33(37)28-17-18-32-31(19-28)22(2)24(4)36(32)20-25-11-15-27(16-12-25)29-7-5-6-8-30(29)34(38)39/h5-19,23H,20H2,1-4H3,(H,35,37)(H,38,39)/t23-/m0/s1
InChIKeyAEWGUDVDOUFPTB-QHCPKHFHSA-N
MW516.64 g/mol
LogP7.47
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53481932) has the molecular formula C34H32N2O3 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53481932
Molecular FormulaC34H32N2O3
Molecular Weight516.64 g/mol
Exact Mass516.24
IUPAC Name2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C34H32N2O3/c1-21-9-13-26(14-10-21)23(3)35-33(37)28-17-18-32-31(19-28)22(2)24(4)36(32)20-25-11-15-27(16-12-25)29-7-5-6-8-30(29)34(38)39/h5-19,23H,20H2,1-4H3,(H,35,37)(H,38,39)/t23-/m0/s1
InChIKeyAEWGUDVDOUFPTB-QHCPKHFHSA-N
XLogP7.47
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53481932) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AEWGUDVDOUFPTB-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H32N2O3/c1-21-9-13-26(14-10-21)23(3)35-33(37)28-17-18-32-31(19-28)22(2)24(4)36(32)20-25-11-15-27(16-12-25)29-7-5-6-8-30(29)34(38)39/h5-19,23H,20H2,1-4H3,(H,35,37)(H,38,39)/t23-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 516.64 g/mol, XLogP of 7.47, 7 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-methylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53481932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).