5-fluoro-3-methyl-1H-indole

• ChemBase ID: 64730
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [nH]1cc(c2c1ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c[nH]2
• InChI: InChI=1S/C9H8FN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
• InChIKey: CSDHAGJNOQIBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-1H-indole
• Synonyms: 5-Fluoro-3-methyl-1H-indole; 5-Fluoro-3-methylindole

Database IDs

• CAS Number: 392-13-2
• MDL Number: MFCD03095377
• PubChem SID: 162030469
• PubChem CID: 22351503

CALCULATED PROPERTIES

• Acid pKa: 17.527636
• 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: 16.949512 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%