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

• ChemBase ID: 208700
• Molecular Formular: C31H27ClN2O7
• Molecular Mass: 575.00828
• Monoisotopic Mass: 574.15067889
• SMILES: c1(c(c2c(oc1=O)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C31H27ClN2O7/c1-16-21-13-24(32)28(14-27(21)41-31(39)22(16)10-18-6-4-3-5-7-18)40-17(2)29(36)34-26(30(37)38)11-19-15-33-25-9-8-20(35)12-23(19)25/h3-9,12-15,17,26,33,35H,10-11H2,1-2H3,(H,34,36)(H,37,38)
• InChIKey: IFHIOGDNVIBBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264610
• PubChem CID: 4834650

CALCULATED PROPERTIES

• Acid pKa: 3.4327593
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.4085488
• LogD (pH = 7.4): 2.0673974
• Log P: 5.4648023
• Molar Refractivity: 151.714 cm^3
• Polarizability: 59.71585 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds