1-(4-fluoro-1H-indol-7-yl)ethan-1-one

• ChemBase ID: 98769
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: [nH]1c2c(ccc(c2cc1)F)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c2c1[nH]cc2)F
• InChI: InChI=1S/C10H8FNO/c1-6(13)7-2-3-9(11)8-4-5-12-10(7)8/h2-5,12H,1H3
• InChIKey: DVSWFQDZXLLGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-1H-indol-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-1H-indol-7-yl)ethanone
• Synonyms: 1-(4-Fluoro-1H-indol-7-yl)ethan-1-one; 7-Acetyl-4-fluoro-1H-indole

Database IDs

• PubChem SID: 162105267
• PubChem CID: 18519733

CALCULATED PROPERTIES

• Acid pKa: 14.60208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7723572
• LogD (pH = 7.4): 1.7723572
• Log P: 1.7723572
• Molar Refractivity: 47.7637 cm^3
• Polarizability: 18.920717 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant