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

• ChemBase ID: 208870
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-4-17-13(2)18-6-8-22(14(3)24(18)35-26(17)33)34-12-23(30)28-21(25(31)32)9-15-11-27-20-7-5-16(29)10-19(15)20/h5-8,10-11,21,27,29H,4,9,12H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: UMWPWFHKTYSDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264780
• PubChem CID: 4834843

CALCULATED PROPERTIES

• Acid pKa: 3.4484034
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6303535
• LogD (pH = 7.4): 0.2784475
• Log P: 3.6716108
• Molar Refractivity: 127.3615 cm^3
• Polarizability: 50.006866 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