3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indole-2-carbaldehyde

• ChemBase ID: 800843
• Molecular Formular: C18H16FNO
• Molecular Mass: 281.3241432
• Monoisotopic Mass: 281.12159236
• SMILES: c1(c(c2ccccc2n1C(C)C)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2
• InChI: InChI=1S/C18H16FNO/c1-12(2)20-16-6-4-3-5-15(16)18(17(20)11-21)13-7-9-14(19)10-8-13/h3-12H,1-2H3
• InChIKey: NPWWALYZZIFFPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-isopropylindole-2-carbaldehyde
• Synonyms: 3-(4-Fluoro-phenyl)-1-isopropyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 101125-34-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4914975
• LogD (pH = 7.4): 4.4914975
• Log P: 4.4914975
• Molar Refractivity: 83.0227 cm^3
• Polarizability: 33.537487 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%