1-[(2-fluorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 13154
• Molecular Formular: C16H12FNO
• Molecular Mass: 253.2709832
• Monoisotopic Mass: 253.09029223
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1c(F)cccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C16H12FNO/c17-15-7-3-1-5-12(15)9-18-10-13(11-19)14-6-2-4-8-16(14)18/h1-8,10-11H,9H2
• InChIKey: BIXFNGJGIDLTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Fluoro-benzyl)-1H-indole-3-carbaldehyde; 1-(2-fluorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 192997-17-4
• MDL Number: MFCD02209555
• PubChem SID: 160976461
• PubChem CID: 775586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8753612
• LogD (pH = 7.4): 3.8753612
• Log P: 3.8753612
• Molar Refractivity: 73.4542 cm^3
• Polarizability: 28.446194 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false