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

• ChemBase ID: 37050
• Molecular Formular: C18H16ClF3N2
• Molecular Mass: 352.7812496
• Monoisotopic Mass: 352.09541086
• SMILES: [nH]1c2c(cccc2)c2c1C(NCC2)c1ccc(cc1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)C1NCCc2c1[nH]c1c2cccc1)(F)F.Cl
• InChI: InChI=1S/C18H15F3N2.ClH/c19-18(20,21)12-7-5-11(6-8-12)16-17-14(9-10-22-16)13-3-1-2-4-15(13)23-17;/h1-8,16,22-23H,9-10H2;1H
• InChIKey: CRBZMEZIMXHFIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07626283
• PubChem SID: 161000357
• PubChem CID: 17349911

CALCULATED PROPERTIES

• Acid pKa: 16.279621
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6174811
• LogD (pH = 7.4): 3.3405156
• Log P: 4.252335
• Molar Refractivity: 83.8361 cm^3
• Polarizability: 32.25849 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false