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

• ChemBase ID: 208684
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H24N2O7/c1-2-3-14-9-24(30)34-22-11-17(5-6-18(14)22)33-13-23(29)27-21(25(31)32)8-15-12-26-20-7-4-16(28)10-19(15)20/h4-7,9-12,21,26,28H,2-3,8,13H2,1H3,(H,27,29)(H,31,32)
• InChIKey: PWBZCTGYCLDTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264594
• PubChem CID: 4834638

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0779829
• LogD (pH = 7.4): -0.2093182
• Log P: 3.2072077
• Molar Refractivity: 122.5642 cm^3
• Polarizability: 48.243515 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.3564188
• H Acceptors: 6
• H Donor: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds