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

• ChemBase ID: 113617
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c1(cn(c2c1cccc2)CCNC(=O)c1c(F)cccc1)SC(=N)N
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C18H17FN4OS/c19-14-7-3-1-5-12(14)17(24)22-9-10-23-11-16(25-18(20)21)13-6-2-4-8-15(13)23/h1-8,11H,9-10H2,(H3,20,21)(H,22,24)
• InChIKey: SZLSKNSTMISEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04440736
• PubChem SID: 162098033
• PubChem CID: 2049466

CALCULATED PROPERTIES

• Acid pKa: 13.244895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7257396
• LogD (pH = 7.4): 1.1309164
• Log P: 3.1325212
• Molar Refractivity: 109.1682 cm^3
• Polarizability: 38.05091 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.029

Product Information

• Purity: 95+%
• Salt Data: HI