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

• ChemBase ID: 210810
• Molecular Formular: C25H23ClN2O7
• Molecular Mass: 498.91232
• Monoisotopic Mass: 498.11937877
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C25H23ClN2O7/c1-3-13-7-23(30)35-21-10-22(18(26)9-17(13)21)34-12(2)24(31)28-20(25(32)33)6-14-11-27-19-5-4-15(29)8-16(14)19/h4-5,7-12,20,27,29H,3,6H2,1-2H3,(H,28,31)(H,32,33)
• InChIKey: NHYDKYOYHCNBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266720
• PubChem CID: 4837053

CALCULATED PROPERTIES

• Acid pKa: 3.434009
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8803918
• LogD (pH = 7.4): 0.53837717
• Log P: 3.935448
• Molar Refractivity: 127.2619 cm^3
• Polarizability: 50.161926 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