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

• ChemBase ID: 186946
• Molecular Formular: C17H15FN2O2S
• Molecular Mass: 330.3766032
• Monoisotopic Mass: 330.08382695
• SMILES: S(=O)(=O)(N1Cc2c([nH]c3c2cccc3)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H15FN2O2S/c18-12-5-7-13(8-6-12)23(21,22)20-10-9-17-15(11-20)14-3-1-2-4-16(14)19-17/h1-8,19H,9-11H2
• InChIKey: MNPLZUMVCVASAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242856
• PubChem CID: 755054

CALCULATED PROPERTIES

• Acid pKa: 15.502041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.723754
• LogD (pH = 7.4): 2.723754
• Log P: 2.723754
• Molar Refractivity: 87.2223 cm^3
• Polarizability: 34.834274 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