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

• ChemBase ID: 37054
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1cccc(c1)[N+](=O)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C17H15N3O2.ClH/c21-20(22)12-5-3-4-11(10-12)16-17-14(8-9-18-16)13-6-1-2-7-15(13)19-17;/h1-7,10,16,18-19H,8-9H2;1H
• InChIKey: LOYWVMNGSOETJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01749633
• PubChem SID: 161000361
• PubChem CID: 17349914

CALCULATED PROPERTIES

• Acid pKa: 16.279594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94116664
• LogD (pH = 7.4): 2.66946
• Log P: 3.3144705
• Molar Refractivity: 85.1871 cm^3
• Polarizability: 33.226265 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