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

• ChemBase ID: 209521
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1c[nH]c3c1cc(O)cc3)cc(c2)C
• InChI: InChI=1S/C25H24N2O7/c1-3-14-9-23(30)34-21-7-13(2)6-20(24(14)21)33-12-22(29)27-19(25(31)32)8-15-11-26-18-5-4-16(28)10-17(15)18/h4-7,9-11,19,26,28H,3,8,12H2,1-2H3,(H,27,29)(H,31,32)
• InChIKey: XAMMZKWYUMKNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265431
• PubChem CID: 4835598

CALCULATED PROPERTIES

• Acid pKa: 3.2914784
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0850837
• LogD (pH = 7.4): -0.15483165
• Log P: 3.2760603
• Molar Refractivity: 123.0044 cm^3
• Polarizability: 48.170185 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds