7-fluoro-1H,2H,3H,4H-cyclopenta[b]indol-3-one

• ChemBase ID: 124680
• Molecular Formular: C11H8FNO
• Molecular Mass: 189.1857232
• Monoisotopic Mass: 189.0589921
• SMILES: c12c(c3c([nH]1)ccc(c3)F)CCC2=O
• Canonical SMILES: Fc1ccc2c(c1)c1CCC(=O)c1[nH]2
• InChI: InChI=1S/C11H8FNO/c12-6-1-3-9-8(5-6)7-2-4-10(14)11(7)13-9/h1,3,5,13H,2,4H2
• InChIKey: XFKBIYMITXAJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H,2H,3H,4H-cyclopenta[b]indol-3-one
• IUPAC Traditional name: 7-fluoro-1H,2H,4H-cyclopenta[b]indol-3-one
• Synonyms: 7-fluoro-1,2-dihydrocyclopenta[b]indol-3(4H)-one

Database IDs

• PubChem SID: 162219033
• PubChem CID: 51052054

CALCULATED PROPERTIES

• Acid pKa: 12.420281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.998021
• LogD (pH = 7.4): 1.9980174
• Log P: 1.998021
• Molar Refractivity: 50.9061 cm^3
• Polarizability: 20.0313 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true