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

• ChemBase ID: 186742
• Molecular Formular: C19H22ClFN2O2S
• Molecular Mass: 396.9065832
• Monoisotopic Mass: 396.10745485
• SMILES: N1(S(=O)(=O)c2ccc(cc2)F)[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)F.Cl
• InChI: InChI=1S/C19H21FN2O2S.ClH/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)25(23,24)15-6-4-14(20)5-7-15;/h3-8,11,17,19H,9-10,12H2,1-2H3;1H/t17-,19+;/m0./s1
• InChIKey: ZYNJDPHUPBFHIX-JUOYHRLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242652
• PubChem CID: 52993479

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8221643
• LogD (pH = 7.4): 2.5286477
• Log P: 3.0073984
• Molar Refractivity: 96.949 cm^3
• Polarizability: 37.72699 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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