1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-yl 2,6-difluorobenzene-1-sulfonate

• ChemBase ID: 53194
• Molecular Formular: C21H22F2N2O3S
• Molecular Mass: 420.4727864
• Monoisotopic Mass: 420.13192001
• SMILES: c1(ccc2c(c1)c(cn2C)C1CCN(CC1)C)OS(=O)(=O)c1c(cccc1F)F
• Canonical SMILES: CN1CCC(CC1)c1cn(c2c1cc(cc2)OS(=O)(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C21H22F2N2O3S/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23/h3-7,12-14H,8-11H2,1-2H3
• InChIKey: LYHNZWIPSZUYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-yl 2,6-difluorobenzene-1-sulfonate
• IUPAC Traditional name: 1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl 2,6-difluorobenzenesulfonate
• Synonyms: 1-Methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-yl 2,6-difluorobenzenesulfonate

Database IDs

• CAS Number: 445441-26-9
• MDL Number: MFCD09833241
• PubChem SID: 162057957
• PubChem CID: 6918827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0298036
• LogD (pH = 7.4): 2.5638626
• Log P: 4.2860265
• Molar Refractivity: 108.0721 cm^3
• Polarizability: 42.78655 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%