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

• ChemBase ID: 209618
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: c1(c2c([nH]c1)ccc(c2)O)CC(C(=O)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H22N2O7/c1-2-13-8-23(29)33-21-10-16(4-5-17(13)21)32-12-22(28)26-20(24(30)31)7-14-11-25-19-6-3-15(27)9-18(14)19/h3-6,8-11,20,25,27H,2,7,12H2,1H3,(H,26,28)(H,30,31)
• InChIKey: RVXNBVPPMWIQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265528
• PubChem CID: 4835698

CALCULATED PROPERTIES

• Acid pKa: 3.356501
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6334925
• LogD (pH = 7.4): -0.6538676
• Log P: 2.762639
• Molar Refractivity: 117.9632 cm^3
• Polarizability: 46.407112 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