(5-fluoro-1-methyl-1H-indol-2-yl)methanol

• ChemBase ID: 59011
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1(ccc2n(c(cc2c1)CO)C)F
• Canonical SMILES: OCc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C10H10FNO/c1-12-9(6-13)5-7-4-8(11)2-3-10(7)12/h2-5,13H,6H2,1H3
• InChIKey: DMKZFZXTQRDFOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1-methyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-fluoro-1-methylindol-2-yl)methanol
• Synonyms: (5-Fluoro-1-methyl-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD12402537
• PubChem SID: 162063774
• PubChem CID: 51342125

CALCULATED PROPERTIES

• Acid pKa: 14.7079735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5910372
• LogD (pH = 7.4): 1.5910372
• Log P: 1.5910372
• Molar Refractivity: 48.951 cm^3
• Polarizability: 19.392984 Å^3
• Polar Surface Area: 25.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false