2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210863
• Molecular Formular: C25H21ClN2O7
• Molecular Mass: 496.89644
• Monoisotopic Mass: 496.1037287
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C25H21ClN2O7/c26-18-8-17-14-2-1-3-15(14)25(33)35-21(17)9-22(18)34-11-23(30)28-20(24(31)32)6-12-10-27-19-5-4-13(29)7-16(12)19/h4-5,7-10,20,27,29H,1-3,6,11H2,(H,28,30)(H,31,32)
• InChIKey: JVOGWCJAKHSWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[2-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266773
• PubChem CID: 4837123

CALCULATED PROPERTIES

• Acid pKa: 3.3635836
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1761158
• LogD (pH = 7.4): -0.11633372
• Log P: 3.2985082
• Molar Refractivity: 125.3229 cm^3
• Polarizability: 49.444733 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