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

• ChemBase ID: 207855
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H24N2O7/c1-12-6-20(23-13(2)14(3)25(32)34-21(23)7-12)33-11-22(29)27-19(24(30)31)8-15-10-26-18-5-4-16(28)9-17(15)18/h4-7,9-10,19,26,28H,8,11H2,1-3H3,(H,27,29)(H,30,31)
• InChIKey: UKCPAGVGBCCKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263765
• PubChem CID: 4833715

CALCULATED PROPERTIES

• Acid pKa: 3.2907853
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0354084
• LogD (pH = 7.4): -0.20399426
• Log P: 3.2270422
• Molar Refractivity: 122.7605 cm^3
• Polarizability: 48.17007 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