3-(1H-indol-3-yl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid

• ChemBase ID: 202079
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(OCC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-14(2)13-28-17-9-7-15(8-10-17)21(25)24-20(22(26)27)11-16-12-23-19-6-4-3-5-18(16)19/h3-10,12,14,20,23H,11,13H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: PNQHONFIHAEHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257989
• PubChem CID: 4616135

CALCULATED PROPERTIES

• Acid pKa: 3.6066847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0471106
• LogD (pH = 7.4): 0.5953311
• Log P: 3.93603
• Molar Refractivity: 106.5245 cm^3
• Polarizability: 42.028194 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds