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

• ChemBase ID: 13061
• Molecular Formular: C17H14FNO
• Molecular Mass: 267.2975632
• Monoisotopic Mass: 267.10594229
• SMILES: c12c(n(c(c1C=O)C)Cc1c(cccc1)F)cccc2
• Canonical SMILES: O=Cc1c2ccccc2n(c1C)Cc1ccccc1F
• InChI: InChI=1S/C17H14FNO/c1-12-15(11-20)14-7-3-5-9-17(14)19(12)10-13-6-2-4-8-16(13)18/h2-9,11H,10H2,1H3
• InChIKey: ZFMYJECEAQBHKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 347323-87-9
• MDL Number: MFCD02629521
• PubChem SID: 160976368
• PubChem CID: 951730

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0749226
• LogD (pH = 7.4): 4.0749226
• Log P: 4.0749226
• Molar Refractivity: 78.6039 cm^3
• Polarizability: 30.2104 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