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

• ChemBase ID: 199741
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(OC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-13(2)27-16-9-7-14(8-10-16)20(24)23-19(21(25)26)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12-13,19,22H,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: GMCHGVIZFRHAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255651
• PubChem CID: 3771716

CALCULATED PROPERTIES

• Acid pKa: 3.6057024
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5752428
• LogD (pH = 7.4): 0.12406494
• Log P: 3.4651098
• Molar Refractivity: 101.9477 cm^3
• Polarizability: 40.185963 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds