N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 113618
• Molecular Formular: C19H17F3N4OS
• Molecular Mass: 406.4246896
• Monoisotopic Mass: 406.10751684
• SMILES: c1(cn(c2c1cccc2)CCNC(=O)c1cc(C(F)(F)F)ccc1)SC(=N)N
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4OS/c20-19(21,22)13-5-3-4-12(10-13)17(27)25-8-9-26-11-16(28-18(23)24)14-6-1-2-7-15(14)26/h1-7,10-11H,8-9H2,(H3,23,24)(H,25,27)
• InChIKey: NFOPJZBASWYXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{2-[3-(carbamimidoylsulfanyl)indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide
• Synonyms: 1-(2-{[3-(trifluoromethyl)benzoyl]amino}ethyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440738
• PubChem SID: 162098837
• PubChem CID: 2049470

CALCULATED PROPERTIES

• Acid pKa: 14.568934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4608848
• LogD (pH = 7.4): 1.8660308
• Log P: 3.8676677
• Molar Refractivity: 114.9255 cm^3
• Polarizability: 39.378555 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.84976

Product Information

• Purity: 95+%
• Salt Data: HI