2-methanesulfonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187275
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c12c([nH]c3c2cccc3)CCN(S(=O)(=O)C)C1
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H14N2O2S/c1-17(15,16)14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3
• InChIKey: RNBBJLIIJYPGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-methanesulfonyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164243185
• PubChem CID: 933351

CALCULATED PROPERTIES

• Acid pKa: 15.502197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46652588
• LogD (pH = 7.4): 0.46652588
• Log P: 0.46652588
• Molar Refractivity: 66.8569 cm^3
• Polarizability: 27.467318 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds