3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 208183
• Molecular Formular: C30H26N2O8
• Molecular Mass: 542.53604
• Monoisotopic Mass: 542.1689158
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C30H26N2O8/c1-16-26(10-8-21-22(13-28(35)40-29(16)21)17-3-6-20(38-2)7-4-17)39-15-27(34)32-25(30(36)37)11-18-14-31-24-9-5-19(33)12-23(18)24/h3-10,12-14,25,31,33H,11,15H2,1-2H3,(H,32,34)(H,36,37)
• InChIKey: CFRMMCCRNKCUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164264093
• PubChem CID: 4834086

CALCULATED PROPERTIES

• Acid pKa: 3.4392595
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.7576003
• LogD (pH = 7.4): 0.4119711
• Log P: 3.8076243
• Molar Refractivity: 154.1373 cm^3
• Polarizability: 56.583004 Å^3
• Polar Surface Area: 147.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds