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

• ChemBase ID: 37058
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C17H15N3O2.ClH/c21-20(22)12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17;/h1-8,16,18-19H,9-10H2;1H
• InChIKey: AFQVDVZEUNEJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07626284
• PubChem SID: 161000365
• PubChem CID: 17349912

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9094946
• LogD (pH = 7.4): 2.640648
• Log P: 3.3144705
• Molar Refractivity: 85.1871 cm^3
• Polarizability: 33.226204 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds