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

• ChemBase ID: 209081
• Molecular Formular: C31H24N2O7
• Molecular Mass: 536.53146
• Monoisotopic Mass: 536.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)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)occ1c1ccccc1)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C31H24N2O7/c1-16-20-11-23-24(17-5-3-2-4-6-17)15-39-27(23)13-28(20)40-31(38)21(16)12-29(35)33-26(30(36)37)9-18-14-32-25-8-7-19(34)10-22(18)25/h2-8,10-11,13-15,26,32,34H,9,12H2,1H3,(H,33,35)(H,36,37)
• InChIKey: DPEKBLYJJNXERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264991
• PubChem CID: 4835123

CALCULATED PROPERTIES

• Acid pKa: 3.4612076
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2950091
• LogD (pH = 7.4): 0.93437296
• Log P: 4.3239846
• Molar Refractivity: 145.4152 cm^3
• Polarizability: 59.193665 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