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

• ChemBase ID: 210782
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H22N2O7/c1-12-13(2)24(31)33-21-9-16(4-5-17(12)21)32-11-22(28)26-20(23(29)30)7-14-10-25-19-6-3-15(27)8-18(14)19/h3-6,8-10,20,25,27H,7,11H2,1-2H3,(H,26,28)(H,29,30)
• InChIKey: DLWHAYISQKAJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266692
• PubChem CID: 4837019

CALCULATED PROPERTIES

• Acid pKa: 3.355706
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.58371633
• LogD (pH = 7.4): -0.70307195
• Log P: 2.713621
• Molar Refractivity: 117.7193 cm^3
• Polarizability: 46.406994 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