2,8-dimethyl-5-(2-nitrobenzenesulfonyl)-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 181235
• Molecular Formular: C19H22ClN3O4S
• Molecular Mass: 423.91368
• Monoisotopic Mass: 423.10195488
• SMILES: S(=O)(=O)(N1C2C(c3c1ccc(c3)C)CN(CC2)C)c1c([N+](=O)[O-])cccc1.Cl
• Canonical SMILES: CN1CCC2C(C1)c1cc(C)ccc1N2S(=O)(=O)c1ccccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C19H21N3O4S.ClH/c1-13-7-8-16-14(11-13)15-12-20(2)10-9-17(15)21(16)27(25,26)19-6-4-3-5-18(19)22(23)24;/h3-8,11,15,17H,9-10,12H2,1-2H3;1H
• InChIKey: XUIMDTBBKLEVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-5-(2-nitrobenzenesulfonyl)-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 2,8-dimethyl-5-(2-nitrobenzenesulfonyl)-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole hydrochloride

Database IDs

• PubChem SID: 164237145
• PubChem CID: 52993167

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.68222094
• LogD (pH = 7.4): 2.3689673
• Log P: 2.8046806
• Molar Refractivity: 104.0573 cm^3
• Polarizability: 39.953083 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds