N-(4-chloro-3-nitrophenyl)-1-(trifluoromethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 96608
• Molecular Formular: C19H14ClF3N4O3
• Molecular Mass: 438.7876696
• Monoisotopic Mass: 438.07065267
• SMILES: N1(C(c2c(c3c(cccc3)[nH]2)CC1)C(F)(F)F)C(=O)Nc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCc2c(C1C(F)(F)F)[nH]c1c2cccc1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C19H14ClF3N4O3/c20-13-6-5-10(9-15(13)27(29)30)24-18(28)26-8-7-12-11-3-1-2-4-14(11)25-16(12)17(26)19(21,22)23/h1-6,9,17,25H,7-8H2,(H,24,28)
• InChIKey: ZITDFSXXMSINCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01571155
• PubChem SID: 162083257
• PubChem CID: 2781792

CALCULATED PROPERTIES

• Acid pKa: 12.73004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6667795
• LogD (pH = 7.4): 4.6667776
• Log P: 4.6667795
• Molar Refractivity: 105.5271 cm^3
• Polarizability: 39.044254 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true