2-(4-methylbenzenesulfonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 187580
• Molecular Formular: C18H18N2O2S
• Molecular Mass: 326.41272
• Monoisotopic Mass: 326.10889883
• SMILES: S(=O)(=O)(N1Cc2c([nH]c3c2cccc3)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H18N2O2S/c1-13-6-8-14(9-7-13)23(21,22)20-11-10-18-16(12-20)15-4-2-3-5-17(15)19-18/h2-9,19H,10-12H2,1H3
• InChIKey: VJWZNIWWWHBHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243490
• PubChem CID: 588797

CALCULATED PROPERTIES

• Acid pKa: 15.502041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0944734
• LogD (pH = 7.4): 3.0944734
• Log P: 3.0944734
• Molar Refractivity: 92.0471 cm^3
• Polarizability: 36.960464 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds