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

• ChemBase ID: 208917
• Molecular Formular: C25H24N2O8
• Molecular Mass: 480.46666
• Monoisotopic Mass: 480.15326574
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O8/c1-12-16(25(32)35-21-9-15(33-2)8-20(34-3)23(12)21)10-22(29)27-19(24(30)31)6-13-11-26-18-5-4-14(28)7-17(13)18/h4-5,7-9,11,19,26,28H,6,10H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: DYDCOOFYHUGLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264827
• PubChem CID: 4834893

CALCULATED PROPERTIES

• Acid pKa: 3.2640376
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.014673032
• LogD (pH = 7.4): -1.2341791
• Log P: 2.2022932
• Molar Refractivity: 124.3643 cm^3
• Polarizability: 48.946384 Å^3
• Polar Surface Area: 147.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds