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

• ChemBase ID: 800842
• Molecular Formular: C16H12FNO
• Molecular Mass: 253.2709832
• Monoisotopic Mass: 253.09029223
• SMILES: c1(c(c2ccccc2n1C)c1ccc(cc1)F)C=O
• Canonical SMILES: O=Cc1c(c2ccc(cc2)F)c2c(n1C)cccc2
• InChI: InChI=1S/C16H12FNO/c1-18-14-5-3-2-4-13(14)16(15(18)10-19)11-6-8-12(17)9-7-11/h2-10H,1H3
• InChIKey: IKJQETNXCGTJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1-methyl-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 3-(4-fluorophenyl)-1-methylindole-2-carbaldehyde
• Synonyms: 3-(4-Fluoro-phenyl)-1-methyl-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 93957-42-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7181146
• LogD (pH = 7.4): 3.7181146
• Log P: 3.7181146
• Molar Refractivity: 73.8553 cm^3
• Polarizability: 29.844027 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%