1-(7-fluoro-1H-indol-5-yl)ethan-1-one

• ChemBase ID: 98851
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: [nH]1c2c(cc(cc2cc1)C(=O)C)F
• Canonical SMILES: CC(=O)c1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C10H8FNO/c1-6(13)8-4-7-2-3-12-10(7)9(11)5-8/h2-5,12H,1H3
• InChIKey: RGHWJYVPTAEIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-fluoro-1H-indol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-fluoro-1H-indol-5-yl)ethanone
• Synonyms: 1-(7-Fluoro-1H-indol-5-yl)ethan-1-one; 5-Acetyl-7-fluoro-1H-indole

Database IDs

• PubChem SID: 162105185
• PubChem CID: 51342039

CALCULATED PROPERTIES

• Acid pKa: 14.228709
• 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: 18.919456 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant