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

• ChemBase ID: 207817
• Molecular Formular: C29H23ClN2O7
• Molecular Mass: 546.95512
• Monoisotopic Mass: 546.11937877
• SMILES: c1(=O)c(cc2c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc2)c1ccc(cc1)Cl
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)Cl)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C29H23ClN2O7/c1-15(27(34)32-25(28(35)36)11-18-14-31-24-9-7-20(33)12-22(18)24)38-21-8-4-17-10-23(29(37)39-26(17)13-21)16-2-5-19(30)6-3-16/h2-10,12-15,25,31,33H,11H2,1H3,(H,32,34)(H,35,36)
• InChIKey: WEEYIODOKASRRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263727
• PubChem CID: 4833677

CALCULATED PROPERTIES

• Acid pKa: 3.4179924
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.7891757
• LogD (pH = 7.4): 1.4582741
• Log P: 4.8595724
• Molar Refractivity: 142.831 cm^3
• Polarizability: 56.088287 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds