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

• ChemBase ID: 215453
• Molecular Formular: C30H26N2O8
• Molecular Mass: 542.53604
• Monoisotopic Mass: 542.1689158
• SMILES: c1(=O)c(cc2c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C30H26N2O8/c1-16(28(34)32-26(29(35)36)12-19-15-31-25-10-6-20(33)13-23(19)25)39-22-9-5-18-11-24(30(37)40-27(18)14-22)17-3-7-21(38-2)8-4-17/h3-11,13-16,26,31,33H,12H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: BOCBRLLDLHHWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271363
• PubChem CID: 16406039

CALCULATED PROPERTIES

• Acid pKa: 3.4179997
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.027467
• LogD (pH = 7.4): 0.6965602
• Log P: 4.0978565
• Molar Refractivity: 144.4894 cm^3
• Polarizability: 56.72896 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