4-{[3-(1H-indol-1-yl)propanamido]methyl}benzoic acid

• ChemBase ID: 223415
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(ccc2c1cccc2)CCC(=O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(CCn1ccc2c1cccc2)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H18N2O3/c22-18(20-13-14-5-7-16(8-6-14)19(23)24)10-12-21-11-9-15-3-1-2-4-17(15)21/h1-9,11H,10,12-13H2,(H,20,22)(H,23,24)
• InChIKey: PSAWQSBKMARACC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(1H-indol-1-yl)propanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(indol-1-yl)propanamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164279325
• PubChem CID: 9292193

CALCULATED PROPERTIES

• Acid pKa: 4.0652294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3625032
• LogD (pH = 7.4): -0.31100067
• Log P: 2.8094695
• Molar Refractivity: 91.4129 cm^3
• Polarizability: 36.01944 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds