2-[(1H-indol-3-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 800986
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: C(=O)(C(Cc1ccccc1)NC(=O)c1c[nH]c2c1cccc2)O
• Canonical SMILES: OC(=O)C(NC(=O)c1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O3/c21-17(14-11-19-15-9-5-4-8-13(14)15)20-16(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)
• InChIKey: XMJAVOYAYRHTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-indol-3-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(1H-indol-3-ylformamido)-3-phenylpropanoic acid
• Synonyms: 2-[(1H-Indole-3-carbonyl)-amino]-3-phenyl-propionic acid

Database IDs

• CAS Number: 115627-41-3

CALCULATED PROPERTIES

• Acid pKa: 4.0128407
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3522395
• LogD (pH = 7.4): -0.30226505
• Log P: 2.8493981
• Molar Refractivity: 86.3171 cm^3
• Polarizability: 33.99795 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%