2-{2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210504
• Molecular Formular: C23H19ClN2O7
• Molecular Mass: 470.85916
• Monoisotopic Mass: 470.08807864
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C23H19ClN2O7/c1-11-4-22(29)33-19-8-20(16(24)7-14(11)19)32-10-21(28)26-18(23(30)31)5-12-9-25-17-3-2-13(27)6-15(12)17/h2-4,6-9,18,25,27H,5,10H2,1H3,(H,26,28)(H,30,31)
• InChIKey: YQMNGSBOQZDYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266414
• PubChem CID: 4836742

CALCULATED PROPERTIES

• Acid pKa: 3.3664145
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.80242336
• LogD (pH = 7.4): -0.4920524
• Log P: 2.922115
• Molar Refractivity: 118.167 cm^3
• Polarizability: 46.497047 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds