N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-2,6-difluorobenzamide

• ChemBase ID: 113619
• Molecular Formular: C18H16F2N4OS
• Molecular Mass: 374.4076464
• Monoisotopic Mass: 374.10128859
• SMILES: c1(cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1F)SC(=N)N
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C18H16F2N4OS/c19-12-5-3-6-13(20)16(12)17(25)23-8-9-24-10-15(26-18(21)22)11-4-1-2-7-14(11)24/h1-7,10H,8-9H2,(H3,21,22)(H,23,25)
• InChIKey: NUFXKZFBMRPJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-2,6-difluorobenzamide
• IUPAC Traditional name: N-{2-[3-(carbamimidoylsulfanyl)indol-1-yl]ethyl}-2,6-difluorobenzamide
• Synonyms: 1-{2-[(2,6-difluorobenzoyl)amino]ethyl}-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440744
• PubChem SID: 162098034
• PubChem CID: 2049482

CALCULATED PROPERTIES

• Acid pKa: 11.702674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.86847883
• LogD (pH = 7.4): 1.2747627
• Log P: 3.275223
• Molar Refractivity: 109.3846 cm^3
• Polarizability: 37.736248 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.18

Product Information

• Purity: 95+%
• Salt Data: HI