3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-sulfonyl}pyridine

• ChemBase ID: 187605
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: S(=O)(=O)(N1Cc2c([nH]c3c2cccc3)CC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H15N3O2S/c20-22(21,12-4-3-8-17-10-12)19-9-7-16-14(11-19)13-5-1-2-6-15(13)18-16/h1-6,8,10,18H,7,9,11H2
• InChIKey: ZZFUAINGWBBEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-sulfonyl}pyridine
• IUPAC Traditional name: 3-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-sulfonyl}pyridine

Database IDs

• PubChem SID: 164243515
• PubChem CID: 933468

CALCULATED PROPERTIES

• Acid pKa: 15.502041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3633647
• LogD (pH = 7.4): 1.3633794
• Log P: 1.3633796
• Molar Refractivity: 84.849 cm^3
• Polarizability: 34.28799 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds