1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 189339
• Molecular Formular: C20H27ClN2O
• Molecular Mass: 346.89418
• Monoisotopic Mass: 346.18119117
• SMILES: c12[nH]c3c(c1CCNC2C1C(CC(=CC1)C)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1CC=C(CC1C)C.Cl
• InChI: InChI=1S/C20H26N2O.ClH/c1-12-4-6-15(13(2)10-12)19-20-16(8-9-21-19)17-11-14(23-3)5-7-18(17)22-20;/h4-5,7,11,13,15,19,21-22H,6,8-10H2,1-3H3;1H
• InChIKey: WDMPYKYFWNHTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164245249
• PubChem CID: 52993648

CALCULATED PROPERTIES

• Acid pKa: 16.652077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.60501844
• LogD (pH = 7.4): 1.7148732
• Log P: 3.775084
• Molar Refractivity: 95.4052 cm^3
• Polarizability: 38.125893 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 4 Isomers
• Classification: Derivatives & analogs of Natural Compounds