4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C32H28N2O3 — CID 51049629

IUPAC4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccc(C(=O)O)cc3)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(24-8-4-3-5-9-24)33-31(35)28-15-16-30-27(20-28)17-18-34(30)21-22-7-6-10-26(19-22)23-11-13-25(14-12-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyVHETWSXWIMARSF-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.94
Rot. Bonds8

About 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 51049629) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID51049629
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccc(C(=O)O)cc3)c2)c1)c1ccccc1
InChIInChI=1S/C32H28N2O3/c1-2-29(24-8-4-3-5-9-24)33-31(35)28-15-16-30-27(20-28)17-18-34(30)21-22-7-6-10-26(19-22)23-11-13-25(14-12-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37)
InChIKeyVHETWSXWIMARSF-UHFFFAOYSA-N
XLogP6.94
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 51049629) is 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(ccn2Cc2cccc(-c3ccc(C(=O)O)cc3)c2)c1)c1ccccc1.
What is the InChIKey of 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is VHETWSXWIMARSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-2-29(24-8-4-3-5-9-24)33-31(35)28-15-16-30-27(20-28)17-18-34(30)21-22-7-6-10-26(19-22)23-11-13-25(14-12-23)32(36)37/h3-20,29H,2,21H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 51049629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).