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

• ChemBase ID: 198603
• Molecular Formular: C23H19N3O5
• Molecular Mass: 417.41406
• Monoisotopic Mass: 417.13247072
• SMILES: C(=O)(c1c(NC(=O)c2occc2)cccc1)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccccc1NC(=O)c1ccco1
• InChI: InChI=1S/C23H19N3O5/c27-21(16-7-2-4-9-18(16)25-22(28)20-10-5-11-31-20)26-19(23(29)30)12-14-13-24-17-8-3-1-6-15(14)17/h1-11,13,19,24H,12H2,(H,25,28)(H,26,27)(H,29,30)
• InChIKey: SDZRJVCXOGRYLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254513
• PubChem CID: 2883279

CALCULATED PROPERTIES

• Acid pKa: 4.0085483
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.1501412
• LogD (pH = 7.4): 0.48841342
• Log P: 3.6515296
• Molar Refractivity: 114.2415 cm^3
• Polarizability: 43.481598 Å^3
• Polar Surface Area: 124.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds