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

• ChemBase ID: 207885
• Molecular Formular: C30H26N2O8
• Molecular Mass: 542.53604
• Monoisotopic Mass: 542.1689158
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C30H26N2O8/c1-16(29(35)32-26(30(36)37)11-18-15-31-25-10-5-19(33)12-24(18)25)39-21-8-9-22-23(14-28(34)40-27(22)13-21)17-3-6-20(38-2)7-4-17/h3-10,12-16,26,31,33H,11H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: BAXWAFNJUDITDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263795
• PubChem CID: 4833747

CALCULATED PROPERTIES

• Acid pKa: 3.4065123
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.7815844
• LogD (pH = 7.4): 0.4587056
• Log P: 3.8629673
• Molar Refractivity: 153.59 cm^3
• Polarizability: 56.65657 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