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

• ChemBase ID: 208365
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-12-16-5-7-21(33-3)13(2)23(16)34-25(32)17(12)10-22(29)27-20(24(30)31)8-14-11-26-19-6-4-15(28)9-18(14)19/h4-7,9,11,20,26,28H,8,10H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: MDAQZHQXXZNBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264275
• PubChem CID: 4834302

CALCULATED PROPERTIES

• Acid pKa: 3.4574738
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.840828
• LogD (pH = 7.4): -0.5172689
• Log P: 2.8733857
• Molar Refractivity: 122.9423 cm^3
• Polarizability: 48.170425 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