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

• ChemBase ID: 210273
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-12-6-20(33-3)23-13(2)16(25(32)34-21(23)7-12)10-22(29)27-19(24(30)31)8-14-11-26-18-5-4-15(28)9-17(14)18/h4-7,9,11,19,26,28H,8,10H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: RBRHPCZVBIISCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266183
• PubChem CID: 4836448

CALCULATED PROPERTIES

• Acid pKa: 3.3314931
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.720419
• LogD (pH = 7.4): -0.5488514
• Log P: 2.8733857
• Molar Refractivity: 122.9423 cm^3
• Polarizability: 48.1705 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