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

• ChemBase ID: 208904
• Molecular Formular: C32H26N2O7
• Molecular Mass: 550.55804
• Monoisotopic Mass: 550.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C32H26N2O7/c1-17-21(8-10-30(36)34-27(31(37)38)11-19-15-33-26-9-7-20(35)12-23(19)26)32(39)41-29-14-28-24(13-22(17)29)25(16-40-28)18-5-3-2-4-6-18/h2-7,9,12-16,27,33,35H,8,10-11H2,1H3,(H,34,36)(H,37,38)
• InChIKey: ZJLHDQPGAVQTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264814
• PubChem CID: 4834885

CALCULATED PROPERTIES

• Acid pKa: 3.486067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.76343
• LogD (pH = 7.4): 1.3860484
• Log P: 4.7685533
• Molar Refractivity: 150.0162 cm^3
• Polarizability: 61.037426 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds