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

• ChemBase ID: 186845
• Molecular Formular: C19H22ClN3O4S
• Molecular Mass: 423.91368
• Monoisotopic Mass: 423.10195488
• SMILES: N1(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C.Cl
• Canonical SMILES: CN1CC[C@@H]2[C@@H](C1)c1cc(C)ccc1N2S(=O)(=O)c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C19H21N3O4S.ClH/c1-13-3-8-18-16(11-13)17-12-20(2)10-9-19(17)21(18)27(25,26)15-6-4-14(5-7-15)22(23)24;/h3-8,11,17,19H,9-10,12H2,1-2H3;1H/t17-,19+;/m0./s1
• InChIKey: FCAPJGBLWPCFPX-JUOYHRLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242755
• PubChem CID: 52993490

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6459601
• LogD (pH = 7.4): 2.3444161
• Log P: 2.8046806
• Molar Refractivity: 104.0573 cm^3
• Polarizability: 39.948658 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Trans-Isomer
• Classification: Derivatives & analogs of Natural Compounds