4-fluoro-5-methyl-1H-indole

• ChemBase ID: 100061
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [nH]1c2c(c(c(cc2)C)F)cc1
• Canonical SMILES: Cc1ccc2c(c1F)cc[nH]2
• InChI: InChI=1S/C9H8FN/c1-6-2-3-8-7(9(6)10)4-5-11-8/h2-5,11H,1H3
• InChIKey: FTHQRBRRFDUJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-5-methyl-1H-indole
• IUPAC Traditional name: 4-fluoro-5-methyl-1H-indole
• Synonyms: 4-Fluoro-5-methylindole

Database IDs

• MDL Number: MFCD03094455
• PubChem SID: 162086492
• PubChem CID: 2774610

CALCULATED PROPERTIES

• Acid pKa: 16.52298
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.728131
• LogD (pH = 7.4): 2.728131
• Log P: 2.728131
• Molar Refractivity: 42.4021 cm^3
• Polarizability: 16.954916 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant