5-fluoro-3-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15237
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: c12c([nH]c(c1C)C=O)ccc(c2)F
• Canonical SMILES: O=Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C10H8FNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-5,12H,1H3
• InChIKey: IOXCNOLBLABFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 5-fluoro-3-methyl-1H-indole-2-carbaldehyde
• Synonyms: 5-Fluoro-3-methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 842972-09-2
• MDL Number: MFCD06011083
• PubChem SID: 160978544
• PubChem CID: 1132969

CALCULATED PROPERTIES

• Acid pKa: 13.957867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3606346
• LogD (pH = 7.4): 2.3606346
• Log P: 2.3606346
• Molar Refractivity: 48.8636 cm^3
• Polarizability: 18.84305 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false