1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 37052
• Molecular Formular: C18H19ClN2O
• Molecular Mass: 314.80926
• Monoisotopic Mass: 314.11859092
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H18N2O.ClH/c1-21-13-8-6-12(7-9-13)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18;/h2-9,17,19-20H,10-11H2,1H3;1H
• InChIKey: QMJGOWGNDWTVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-(4-Methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD01223325
• PubChem SID: 161000359
• PubChem CID: 198915

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5489166
• LogD (pH = 7.4): 2.265849
• Log P: 3.2168152
• Molar Refractivity: 84.3256 cm^3
• Polarizability: 33.962116 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false