2-[5-(methanesulfonylmethyl)pyridin-2-yl]-1-methyl-1H-indole

• ChemBase ID: 857748
• Molecular Formular: C16H16N2O2S
• Molecular Mass: 300.37544
• Monoisotopic Mass: 300.09324876
• SMILES: n1(c(cc2c1cccc2)c1ncc(CS(=O)(=O)C)cc1)C
• Canonical SMILES: Cn1c(cc2c1cccc2)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H16N2O2S/c1-18-15-6-4-3-5-13(15)9-16(18)14-8-7-12(10-17-14)11-21(2,19)20/h3-10H,11H2,1-2H3
• InChIKey: KFDSYWBSWOOBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]-1-methyl-1H-indole
• IUPAC Traditional name: 2-[5-(methanesulfonylmethyl)pyridin-2-yl]-1-methylindole
• Synonyms: 1-methyl-2-{5-[(methylsulfonyl)methyl]pyridin-2-yl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.934137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6263969
• LogD (pH = 7.4): 1.6334424
• Log P: 1.633533
• Molar Refractivity: 83.5306 cm^3
• Polarizability: 35.23342 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.57
• LOG S: -2.73
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3