2,3,3-trichloro-1-[1-(trifluoromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one

• ChemBase ID: 96393
• Molecular Formular: C15H10Cl3F3N2O
• Molecular Mass: 397.6069096
• Monoisotopic Mass: 395.98108065
• SMILES: N1(C(c2c(c3c(cccc3)[nH]2)CC1)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(C(=O)N1CCc2c(C1C(F)(F)F)[nH]c1c2cccc1)Cl)Cl
• InChI: InChI=1S/C15H10Cl3F3N2O/c16-10(13(17)18)14(24)23-6-5-8-7-3-1-2-4-9(7)22-11(8)12(23)15(19,20)21/h1-4,12,22H,5-6H2
• InChIKey: CLPFNCOZDOTYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-1-[1-(trifluoromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• IUPAC Traditional name: 2,3,3-trichloro-1-[1-(trifluoromethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one
• Synonyms: 2,3,3-trichloro-1-[1-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-2-yl]prop-2-en-1-one

Database IDs

• MDL Number: MFCD00109733
• PubChem SID: 162083042
• PubChem CID: 2781437

CALCULATED PROPERTIES

• Acid pKa: 15.081628
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1146255
• LogD (pH = 7.4): 4.1146255
• Log P: 4.1146255
• Molar Refractivity: 98.1044 cm^3
• Polarizability: 33.624237 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true