2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209097
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C24H22N2O7/c1-12-7-22(29)33-23-13(2)20(6-4-16(12)23)32-11-21(28)26-19(24(30)31)8-14-10-25-18-5-3-15(27)9-17(14)18/h3-7,9-10,19,25,27H,8,11H2,1-2H3,(H,26,28)(H,30,31)
• InChIKey: NUKGJMUHRMWWLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265007
• PubChem CID: 4835143

CALCULATED PROPERTIES

• Acid pKa: 3.450407
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.792156
• LogD (pH = 7.4): -0.56112075
• Log P: 2.8314917
• Molar Refractivity: 118.4034 cm^3
• Polarizability: 46.334057 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