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

• ChemBase ID: 208731
• Molecular Formular: C23H20N2O7
• Molecular Mass: 436.4141
• Monoisotopic Mass: 436.12705099
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H20N2O7/c1-12-6-22(28)32-20-9-15(3-4-16(12)20)31-11-21(27)25-19(23(29)30)7-13-10-24-18-5-2-14(26)8-17(13)18/h2-6,8-10,19,24,26H,7,11H2,1H3,(H,25,27)(H,29,30)
• InChIKey: DJKPMGQAYBHPDA-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]acetamido}propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164264641
• PubChem CID: 4834689

CALCULATED PROPERTIES

• Acid pKa: 3.3575056
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.18988155
• LogD (pH = 7.4): -1.0982006
• Log P: 2.3180704
• Molar Refractivity: 113.3622 cm^3
• Polarizability: 44.57159 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