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

• ChemBase ID: 187406
• Molecular Formular: C18H25ClN2O
• Molecular Mass: 320.8569
• Monoisotopic Mass: 320.16554111
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C1CCC1.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C1CCC1.Cl
• InChI: InChI=1S/C18H24N2O.ClH/c1-12-6-7-16-14(10-12)15-11-19(2)9-8-17(15)20(16)18(21)13-4-3-5-13;/h6-7,10,13,15,17H,3-5,8-9,11H2,1-2H3;1H/t15-,17-;/m0./s1
• InChIKey: MLABBEPBSVYYDI-NBLXOJGSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243316
• PubChem CID: 52993516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.22293274
• LogD (pH = 7.4): 1.5496585
• Log P: 2.4794965
• Molar Refractivity: 84.9828 cm^3
• Polarizability: 32.889305 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds