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

• ChemBase ID: 186449
• Molecular Formular: C17H15N3O4S
• Molecular Mass: 357.3837
• Monoisotopic Mass: 357.07832698
• SMILES: S(=O)(=O)(N1Cc2c([nH]c3c2cccc3)CC1)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H15N3O4S/c21-20(22)12-5-7-13(8-6-12)25(23,24)19-10-9-17-15(11-19)14-3-1-2-4-16(14)18-17/h1-8,18H,9-11H2
• InChIKey: GOCCNHJPWRWHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242359
• PubChem CID: 1801560

CALCULATED PROPERTIES

• Acid pKa: 15.502041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5210361
• LogD (pH = 7.4): 2.5210361
• Log P: 2.5210361
• Molar Refractivity: 94.3306 cm^3
• Polarizability: 37.050716 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds