sodium (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-5-hydroxy-3-oxohept-6-enoate

• ChemBase ID: 172069
• Molecular Formular: C24H23FNNaO4
• Molecular Mass: 431.4318932
• Monoisotopic Mass: 431.15088072
• SMILES: c1cccc2c1c(c(n2C(C)C)/C=C/C(CC(=O)CC(=O)[O-])O)c1ccc(cc1)F.[Na+]
• Canonical SMILES: [O-]C(=O)CC(=O)CC(/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O.[Na+]
• InChI: InChI=1S/C24H24FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18,27H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+
• InChIKey: SJKFKRIRLAAVPV-CALJPSDSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-5-hydroxy-3-oxohept-6-enoate
• IUPAC Traditional name: sodium (6E)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
• Synonyms: 7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-6-heptenoic Acid Sodium Salt; 3-Keto Fluvastatin Sodium Salt

Database IDs

• CAS Number: 1331643-17-4
• PubChem SID: 164227979
• PubChem CID: 71749679

CALCULATED PROPERTIES

• Acid pKa: 4.372215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4609015
• LogD (pH = 7.4): 1.7089133
• Log P: 4.6181784
• Molar Refractivity: 124.7597 cm^3
• Polarizability: 45.38493 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K188900

An impurity of Fluvastatin.