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

• ChemBase ID: 209511
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H24N2O7/c1-12-13(2)25(32)34-23-14(3)21(7-5-17(12)23)33-11-22(29)27-20(24(30)31)8-15-10-26-19-6-4-16(28)9-18(15)19/h4-7,9-10,20,26,28H,8,11H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: MHVGZGYYFNJIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265421
• PubChem CID: 4835587

CALCULATED PROPERTIES

• Acid pKa: 3.4486554
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1860266
• LogD (pH = 7.4): -0.16605194
• Log P: 3.2270422
• Molar Refractivity: 122.7605 cm^3
• Polarizability: 48.170006 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