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

• ChemBase ID: 188955
• Molecular Formular: C21H29ClN2O
• Molecular Mass: 360.92076
• Monoisotopic Mass: 360.19684124
• SMILES: c12[nH]c3c(c1CCNC2C1CC(=C(CC1C)C)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1CC(=C(CC1C)C)C.Cl
• InChI: InChI=1S/C21H28N2O.ClH/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21;/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3;1H
• InChIKey: KTLHBWBCTAKIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244865
• PubChem CID: 52993632

CALCULATED PROPERTIES

• Acid pKa: 16.652073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8484422
• LogD (pH = 7.4): 1.9586134
• Log P: 4.0184455
• Molar Refractivity: 99.6872 cm^3
• Polarizability: 39.972805 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