2-(furan-2-ylformamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 182387
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21)
• InChIKey: MZLDSYCNJZQTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(furan-2-ylformamido)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164238297
• PubChem CID: 2785192

CALCULATED PROPERTIES

• Acid pKa: 4.078774
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.47562978
• LogD (pH = 7.4): -1.202516
• Log P: 1.9096447
• Molar Refractivity: 78.708 cm^3
• Polarizability: 30.872438 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds