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

C33H30N2O3 — CID 71074842

IUPAC2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccccc1CNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N2O3/c1-21-8-4-5-9-27(21)19-34-32(36)26-16-17-31-30(18-26)22(2)23(3)35(31)20-24-12-14-25(15-13-24)28-10-6-7-11-29(28)33(37)38/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyAZYMZXRTCQCPCR-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.91
Rot. Bonds7

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

2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074842) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71074842
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccccc1CNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H30N2O3/c1-21-8-4-5-9-27(21)19-34-32(36)26-16-17-31-30(18-26)22(2)23(3)35(31)20-24-12-14-25(15-13-24)28-10-6-7-11-29(28)33(37)38/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyAZYMZXRTCQCPCR-UHFFFAOYSA-N
XLogP6.91
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.91
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-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074842) is 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1ccccc1CNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is AZYMZXRTCQCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-21-8-4-5-9-27(21)19-34-32(36)26-16-17-31-30(18-26)22(2)23(3)35(31)20-24-12-14-25(15-13-24)28-10-6-7-11-29(28)33(37)38/h4-18H,19-20H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 502.61 g/mol, XLogP of 6.91, 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-[(2-methylphenyl)methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).