1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 37053
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc2c(c1)OCO2.Cl
• Canonical SMILES: C1Oc2c(O1)cc(cc2)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C18H16N2O2.ClH/c1-2-4-14-12(3-1)13-7-8-19-17(18(13)20-14)11-5-6-15-16(9-11)22-10-21-15;/h1-6,9,17,19-20H,7-8,10H2;1H
• InChIKey: NXMSCMHULUTGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-beta-carboline hydrochloride

Database IDs

• MDL Number: MFCD00817133
• PubChem SID: 161000360
• PubChem CID: 201171

CALCULATED PROPERTIES

• Acid pKa: 16.279589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4664528
• LogD (pH = 7.4): 2.1999266
• Log P: 2.99772
• Molar Refractivity: 83.6293 cm^3
• Polarizability: 33.850544 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false