1-(4-fluoro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 98163
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: N1(c2cccc(c2CC1)F)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1cccc2F
• InChI: InChI=1S/C10H10FNO/c1-7(13)12-6-5-8-9(11)3-2-4-10(8)12/h2-4H,5-6H2,1H3
• InChIKey: PZWFKLWAZBFTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-2,3-dihydro-4-fluoro-1H-indole; 1-(2,3-Dihydro-4-fluoro-1H-indol-1-yl)ethan-1-one; 1-Acetyl-4-fluoroindoline

Database IDs

• CAS Number: 860024-83-5
• PubChem SID: 162084622
• PubChem CID: 66915038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2576127
• LogD (pH = 7.4): 1.2576127
• Log P: 1.2576127
• Molar Refractivity: 47.5629 cm^3
• Polarizability: 17.838896 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant