2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one

• ChemBase ID: 231680
• Molecular Formular: C18H13ClFNO2
• Molecular Mass: 329.7527232
• Monoisotopic Mass: 329.06188456
• SMILES: n12c(c(c(c1cccc2)C(=O)CCl)C)C(=O)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)c1c2ccccn2c(c1C)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H13ClFNO2/c1-11-16(15(22)10-19)14-4-2-3-9-21(14)17(11)18(23)12-5-7-13(20)8-6-12/h2-9H,10H2,1H3
• InChIKey: YYAXBTAUFRRRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethanone
• Synonyms: 2-Chloro-1-[3-(4-fluoro-benzoyl)-2-methyl-indolizin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD03987981
• PubChem SID: 164287590
• PubChem CID: 2432596

CALCULATED PROPERTIES

• Acid pKa: 14.782376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7402287
• LogD (pH = 7.4): 3.7402287
• Log P: 3.7402287
• Molar Refractivity: 89.0073 cm^3
• Polarizability: 33.49473 Å^3
• Polar Surface Area: 38.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.976

Product Information

• Purity: 95%