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

• ChemBase ID: 210112
• Molecular Formular: C25H22N2O7
• Molecular Mass: 462.45138
• Monoisotopic Mass: 462.14270105
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)cc3)CCC2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C25H22N2O7/c28-14-4-7-20-19(9-14)13(11-26-20)8-21(24(30)31)27-23(29)12-33-15-5-6-17-16-2-1-3-18(16)25(32)34-22(17)10-15/h4-7,9-11,21,26,28H,1-3,8,12H2,(H,27,29)(H,30,31)
• InChIKey: OEYIEYBAPOFUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266022
• PubChem CID: 4836251

CALCULATED PROPERTIES

• Acid pKa: 3.3543327
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.5632501
• LogD (pH = 7.4): -0.72255033
• Log P: 2.6944635
• Molar Refractivity: 120.5181 cm^3
• Polarizability: 47.522224 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