5-fluoro-1H-indole-7-carbaldehyde

• ChemBase ID: 98782
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: [nH]1c2c(cc(cc2cc1)F)C=O
• Canonical SMILES: O=Cc1cc(F)cc2c1[nH]cc2
• InChI: InChI=1S/C9H6FNO/c10-8-3-6-1-2-11-9(6)7(4-8)5-12/h1-5,11H
• InChIKey: ACKRNKKYYJVPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-7-carbaldehyde
• IUPAC Traditional name: 5-fluoro-1H-indole-7-carbaldehyde
• Synonyms: 5-Fluoro-7-formyl-1H-indole; 5-Fluoro-1H-indole-7-carboxaldehyde

Database IDs

• CAS Number: 603306-52-1
• PubChem SID: 162085147
• PubChem CID: 17985670

CALCULATED PROPERTIES

• Acid pKa: 15.077181
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9272121
• LogD (pH = 7.4): 1.9272121
• Log P: 1.9272121
• Molar Refractivity: 43.9449 cm^3
• Polarizability: 17.076563 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant