1-[(2-chloro-6-fluorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26167
• Molecular Formular: C16H11ClFNO
• Molecular Mass: 287.7160432
• Monoisotopic Mass: 287.05131988
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H11ClFNO/c17-14-5-3-6-15(18)13(14)9-19-8-11(10-20)12-4-1-2-7-16(12)19/h1-8,10H,9H2
• InChIKey: HZVNCLOGBOUPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02209630
• PubChem SID: 160989474
• PubChem CID: 775547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.479406
• LogD (pH = 7.4): 4.479406
• Log P: 4.479406
• Molar Refractivity: 78.259 cm^3
• Polarizability: 30.303736 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