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

• ChemBase ID: 209672
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H26N2O7/c1-13-17-5-8-22(34-3)14(2)24(17)35-26(33)18(13)6-9-23(30)28-21(25(31)32)10-15-12-27-20-7-4-16(29)11-19(15)20/h4-5,7-8,11-12,21,27,29H,6,9-10H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: SLHBVRVJPSYLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265582
• PubChem CID: 4835762

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 1.3783599
• LogD (pH = 7.4): -0.043539423
• Log P: 3.3179545
• Molar Refractivity: 127.5433 cm^3
• Polarizability: 50.007423 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.5541694
• H Acceptors: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds