1-[(2-chloro-4-fluorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26173
• Molecular Formular: C16H11ClFNO
• Molecular Mass: 287.7160432
• Monoisotopic Mass: 287.05131988
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H11ClFNO/c17-15-7-13(18)6-5-11(15)8-19-9-12(10-20)14-3-1-2-4-16(14)19/h1-7,9-10H,8H2
• InChIKey: OMEHTJZBGICJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Chloro-4-fluorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 525570-33-6
• MDL Number: MFCD02615000
• PubChem SID: 160989480
• PubChem CID: 775589

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: 30.302912 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