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

• ChemBase ID: 208462
• Molecular Formular: C24H21ClN2O7
• Molecular Mass: 484.88574
• Monoisotopic Mass: 484.1037287
• SMILES: c1(c2c(oc(=O)c1C)cc(c(c2)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C24H21ClN2O7/c1-11-12(2)24(32)34-20-8-21(17(25)7-15(11)20)33-10-22(29)27-19(23(30)31)5-13-9-26-18-4-3-14(28)6-16(13)18/h3-4,6-9,19,26,28H,5,10H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: XTFDXQZQBCXPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264372
• PubChem CID: 4834402

CALCULATED PROPERTIES

• Acid pKa: 3.364809
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1964421
• LogD (pH = 7.4): -0.09688479
• Log P: 3.3176656
• Molar Refractivity: 122.5241 cm^3
• Polarizability: 48.32888 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