6-fluoro-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 18066
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: n1(c2c(c(c1)C=O)ccc(c2)F)C
• Canonical SMILES: O=Cc1cn(c2c1ccc(c2)F)C
• InChI: InChI=1S/C10H8FNO/c1-12-5-7(6-13)9-3-2-8(11)4-10(9)12/h2-6H,1H3
• InChIKey: IQKABDVTBNOGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-1-methylindole-3-carbaldehyde
• Synonyms: 6-Fluoro-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 441715-93-1
• MDL Number: MFCD07790764
• PubChem SID: 160981373
• PubChem CID: 6498197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1508882
• LogD (pH = 7.4): 2.1508882
• Log P: 2.1508882
• Molar Refractivity: 48.8416 cm^3
• Polarizability: 18.839235 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false