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

• ChemBase ID: 208435
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-13-17-5-4-16(33-2)11-22(17)34-25(32)18(13)6-8-23(29)27-21(24(30)31)9-14-12-26-20-7-3-15(28)10-19(14)20/h3-5,7,10-12,21,26,28H,6,8-9H2,1-2H3,(H,27,29)(H,30,31)
• InChIKey: VAKWXRBCJHZGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264345
• PubChem CID: 4834372

CALCULATED PROPERTIES

• Acid pKa: 3.5334547
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.8449887
• LogD (pH = 7.4): -0.5635935
• Log P: 2.804533
• Molar Refractivity: 122.5021 cm^3
• Polarizability: 48.24395 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