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

• ChemBase ID: 37051
• Molecular Formular: C19H21ClN2O
• Molecular Mass: 328.83584
• Monoisotopic Mass: 328.13424098
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)OCC.Cl
• Canonical SMILES: CCOc1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C19H20N2O.ClH/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19;/h3-10,18,20-21H,2,11-12H2,1H3;1H
• InChIKey: CUKRFLONNFHPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07626285
• PubChem SID: 161000358
• PubChem CID: 17349913

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.90699005
• LogD (pH = 7.4): 2.624184
• Log P: 3.5736232
• Molar Refractivity: 89.0742 cm^3
• Polarizability: 35.80897 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false