1-(2-fluoroethyl)-2-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 238963
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: c1(c(n(c2c1cccc2)CCF)C)C=O
• Canonical SMILES: FCCn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C12H12FNO/c1-9-11(8-15)10-4-2-3-5-12(10)14(9)7-6-13/h2-5,8H,6-7H2,1H3
• InChIKey: AMBMOTAMXIQABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoroethyl)-2-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(2-fluoroethyl)-2-methylindole-3-carbaldehyde
• Synonyms: 1-(2-fluoroethyl)-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD22392009
• PubChem SID: 164294873
• PubChem CID: 71756277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4087374
• LogD (pH = 7.4): 2.4087374
• Log P: 2.4087374
• Molar Refractivity: 58.3751 cm^3
• Polarizability: 22.47091 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.95

Product Information

• Purity: 95%