2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210202
• Molecular Formular: C32H26N2O7
• Molecular Mass: 550.55804
• Monoisotopic Mass: 550.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C32H26N2O7/c1-16-21-12-24-28(40-17(2)30(24)18-6-4-3-5-7-18)14-27(21)41-32(39)22(16)13-29(36)34-26(31(37)38)10-19-15-33-25-9-8-20(35)11-23(19)25/h3-9,11-12,14-15,26,33,35H,10,13H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: UKTDGCRCGCXXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266112
• PubChem CID: 4836379

CALCULATED PROPERTIES

• Acid pKa: 3.4637175
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.496979
• LogD (pH = 7.4): 1.1346391
• Log P: 4.5235457
• Molar Refractivity: 150.5649 cm^3
• Polarizability: 60.957005 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