2-{2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 208321
• Molecular Formular: C24H21ClN2O7
• Molecular Mass: 484.88574
• Monoisotopic Mass: 484.1037287
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H21ClN2O7/c1-2-12-6-23(30)34-20-9-21(17(25)8-16(12)20)33-11-22(29)27-19(24(31)32)5-13-10-26-18-4-3-14(28)7-15(13)18/h3-4,6-10,19,26,28H,2,5,11H2,1H3,(H,27,29)(H,31,32)
• InChIKey: MDDVQSBMYABQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264231
• PubChem CID: 4834241

CALCULATED PROPERTIES

• Acid pKa: 3.3655171
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2461357
• LogD (pH = 7.4): -0.047698162
• Log P: 3.3666837
• Molar Refractivity: 122.768 cm^3
• Polarizability: 48.328983 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds