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

• ChemBase ID: 210200
• Molecular Formular: C25H23ClN2O7
• Molecular Mass: 498.91232
• Monoisotopic Mass: 498.11937877
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)c(c2)Cl)C
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H23ClN2O7/c1-11-12(2)25(33)35-21-9-22(18(26)8-16(11)21)34-13(3)23(30)28-20(24(31)32)6-14-10-27-19-5-4-15(29)7-17(14)19/h4-5,7-10,13,20,27,29H,6H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: LXRUOIZEFNBILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266110
• PubChem CID: 4836377

CALCULATED PROPERTIES

• Acid pKa: 3.4333208
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8307143
• LogD (pH = 7.4): 0.48917478
• Log P: 3.8864298
• Molar Refractivity: 127.018 cm^3
• Polarizability: 50.161823 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