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

• ChemBase ID: 183907
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: [C@@H]12c3c(N[C@@H]1CCN(C2)C)ccc(c3)C.Cl.Cl
• Canonical SMILES: CN1CC[C@@H]2[C@H](C1)c1cc(C)ccc1N2.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12;;/h3-4,7,11,13-14H,5-6,8H2,1-2H3;2*1H/t11-,13-;;/m1../s1
• InChIKey: XWLFAMANDIWUKH-IZUPTLQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239817
• PubChem CID: 108088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5070604
• LogD (pH = 7.4): 0.14157547
• Log P: 1.6261332
• Molar Refractivity: 65.1975 cm^3
• Polarizability: 24.293802 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Description: Cis-Isomer
• Classification: Derivatives & analogs of Natural Compounds