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

• ChemBase ID: 210444
• Molecular Formular: C24H21ClN2O7
• Molecular Mass: 484.88574
• Monoisotopic Mass: 484.1037287
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)Cl
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C24H21ClN2O7/c1-11-5-22(29)34-20-9-21(17(25)8-15(11)20)33-12(2)23(30)27-19(24(31)32)6-13-10-26-18-4-3-14(28)7-16(13)18/h3-5,7-10,12,19,26,28H,6H2,1-2H3,(H,27,30)(H,31,32)
• InChIKey: PAJYZTOAWHRLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266354
• PubChem CID: 4836669

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4348814
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4366593
• LogD (pH = 7.4): 0.09404299
• Log P: 3.4908793
• Molar Refractivity: 122.6609 cm^3
• Polarizability: 48.32907 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds