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

• ChemBase ID: 34390
• Molecular Formular: C11H10FN
• Molecular Mass: 175.2022032
• Monoisotopic Mass: 175.07972755
• SMILES: c1(ccc2c(c1)c1c([nH]2)CCC1)F
• Canonical SMILES: Fc1ccc2c(c1)c1CCCc1[nH]2
• InChI: InChI=1S/C11H10FN/c12-7-4-5-11-9(6-7)8-2-1-3-10(8)13-11/h4-6,13H,1-3H2
• InChIKey: UKPAYQUYANHPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H,2H,3H,4H-cyclopenta[b]indole
• IUPAC Traditional name: 7-fluoro-1H,2H,3H,4H-cyclopenta[b]indole
• Synonyms: 7-Fluoro-1,2,3,4-tetrahydrocyclopenta[b]indole

Database IDs

• CAS Number: 327021-84-1
• MDL Number: MFCD07778367
• PubChem SID: 160997697
• PubChem CID: 25219467

CALCULATED PROPERTIES

• Acid pKa: 17.314754
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.986489
• LogD (pH = 7.4): 2.986489
• Log P: 2.986489
• Molar Refractivity: 50.2736 cm^3
• Polarizability: 19.821356 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%