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

• ChemBase ID: 189189
• Molecular Formular: C19H25ClN2O
• Molecular Mass: 332.8676
• Monoisotopic Mass: 332.16554111
• SMILES: c12[nH]c3c(c1CCNC2C1CC=C(CC1)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1CCC(=CC1)C.Cl
• InChI: InChI=1S/C19H24N2O.ClH/c1-12-3-5-13(6-4-12)18-19-15(9-10-20-18)16-11-14(22-2)7-8-17(16)21-19;/h3,7-8,11,13,18,20-21H,4-6,9-10H2,1-2H3;1H
• InChIKey: LHCQQHIUVDSFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245099
• PubChem CID: 16189485

CALCULATED PROPERTIES

• Acid pKa: 16.652294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32175648
• LogD (pH = 7.4): 1.4501629
• Log P: 3.488065
• Molar Refractivity: 90.8566 cm^3
• Polarizability: 36.278996 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: 2 Isomers(3:2)
• Classification: Derivatives & analogs of Natural Compounds