4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}benzoic acid

• ChemBase ID: 223493
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)NCc1ccc(cc1)C(=O)O)cc2
• InChI: InChI=1S/C20H20N2O4/c1-26-17-4-2-3-15-9-11-22(19(15)17)12-10-18(23)21-13-14-5-7-16(8-6-14)20(24)25/h2-9,11H,10,12-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: QFROLQWPZKQYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}benzoic acid
• IUPAC Traditional name: 4-{[3-(7-methoxyindol-1-yl)propanamido]methyl}benzoic acid

Database IDs

• PubChem SID: 164279403
• PubChem CID: 49652267

CALCULATED PROPERTIES

• Acid pKa: 4.0652294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.204832
• LogD (pH = 7.4): -0.46867192
• Log P: 2.6517982
• Molar Refractivity: 97.8761 cm^3
• Polarizability: 38.537262 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds