1-[(3,5-difluorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 96190
• Molecular Formular: C16H11F2NO
• Molecular Mass: 271.2614464
• Monoisotopic Mass: 271.08087042
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1cc(cc(c1)F)F
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H11F2NO/c17-13-5-11(6-14(18)7-13)8-19-9-12(10-20)15-3-1-2-4-16(15)19/h1-7,9-10H,8H2
• InChIKey: DCGPWKQMOHZUIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-difluorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(3,5-difluorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(3,5-difluorobenzyl)-1H-indole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD01314204
• PubChem SID: 162082839
• PubChem CID: 2781105

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.018063
• LogD (pH = 7.4): 4.018063
• Log P: 4.018063
• Molar Refractivity: 73.6706 cm^3
• Polarizability: 28.087936 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true