3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid

• ChemBase ID: 189801
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: IUJUDKHYWKXAIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid

Database IDs

• PubChem SID: 164245711
• PubChem CID: 2787197

CALCULATED PROPERTIES

• Acid pKa: 3.608026
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8041015
• LogD (pH = 7.4): -0.6484989
• Log P: 2.691727
• Molar Refractivity: 92.7803 cm^3
• Polarizability: 36.503414 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds