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

• ChemBase ID: 210665
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(NC(=O)C(Oc1cc2oc(=O)cc(c2cc1)C)C)C(=O)O
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-12-7-22(28)33-21-10-16(4-5-17(12)21)32-13(2)23(29)26-20(24(30)31)8-14-11-25-19-6-3-15(27)9-18(14)19/h3-7,9-11,13,20,25,27H,8H2,1-2H3,(H,26,29)(H,30,31)
• InChIKey: KVDDDSCQLKBLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266575
• PubChem CID: 4836916

CALCULATED PROPERTIES

• Acid pKa: 3.4177363
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.81619287
• LogD (pH = 7.4): -0.51453006
• Log P: 2.8868346
• Molar Refractivity: 117.8561 cm^3
• Polarizability: 46.40711 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