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

C38H32N2O3 — CID 71075168

IUPAC2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C38H32N2O3/c1-25-26(2)40(24-27-17-19-28(20-18-27)32-15-9-10-16-33(32)38(42)43)35-22-21-31(23-34(25)35)37(41)39-36(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-23,36H,24H2,1-2H3,(H,39,41)(H,42,43)
InChIKeyDJJBUAMECAYUCC-UHFFFAOYSA-N
MW564.69 g/mol
LogP8.19
Rot. Bonds8

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

2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71075168) has the molecular formula C38H32N2O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71075168
Molecular FormulaC38H32N2O3
Molecular Weight564.69 g/mol
Exact Mass564.24
IUPAC Name2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C38H32N2O3/c1-25-26(2)40(24-27-17-19-28(20-18-27)32-15-9-10-16-33(32)38(42)43)35-22-21-31(23-34(25)35)37(41)39-36(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-23,36H,24H2,1-2H3,(H,39,41)(H,42,43)
InChIKeyDJJBUAMECAYUCC-UHFFFAOYSA-N
XLogP8.19
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 58.19
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-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71075168) is 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is DJJBUAMECAYUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O3/c1-25-26(2)40(24-27-17-19-28(20-18-27)32-15-9-10-16-33(32)38(42)43)35-22-21-31(23-34(25)35)37(41)39-36(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-23,36H,24H2,1-2H3,(H,39,41)(H,42,43).
What are the key properties of 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 564.69 g/mol, XLogP of 8.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(benzhydrylcarbamoyl)-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71075168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).