2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 207795
• Molecular Formular: C32H26N2O7
• Molecular Mass: 550.55804
• Monoisotopic Mass: 550.17400118
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C32H26N2O7/c1-16-10-26-29(30-28(16)23(15-40-30)18-6-4-3-5-7-18)17(2)21(32(39)41-26)13-27(36)34-25(31(37)38)11-19-14-33-24-9-8-20(35)12-22(19)24/h3-10,12,14-15,25,33,35H,11,13H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: LAFGHKNSNPLSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164263705
• PubChem CID: 4833655

CALCULATED PROPERTIES

• Acid pKa: 4.1009865
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.4245677
• LogD (pH = 7.4): 1.7360892
• Log P: 4.8374057
• Molar Refractivity: 150.4564 cm^3
• Polarizability: 60.96084 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds