6-fluoro-7-methyl-1H-indole-2-carbaldehyde

• ChemBase ID: 15622
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: c1(ccc2c(c1C)[nH]c(c2)C=O)F
• Canonical SMILES: O=Cc1cc2c([nH]1)c(C)c(cc2)F
• InChI: InChI=1S/C10H8FNO/c1-6-9(11)3-2-7-4-8(5-13)12-10(6)7/h2-5,12H,1H3
• InChIKey: OMHANSCTEBKVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-7-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 6-fluoro-7-methyl-1H-indole-2-carbaldehyde
• Synonyms: 6-Fluoro-7-methyl-1H-indole-2-carbaldehyde

Database IDs

• MDL Number: MFCD06800751
• PubChem SID: 160978929
• PubChem CID: 23004692

CALCULATED PROPERTIES

• Acid pKa: 12.81263
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3606346
• LogD (pH = 7.4): 2.3606331
• Log P: 2.3606346
• Molar Refractivity: 48.8636 cm^3
• Polarizability: 18.844393 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