N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-4-chlorobenzamide

• ChemBase ID: 113616
• Molecular Formular: C18H17ClN4OS
• Molecular Mass: 372.87178
• Monoisotopic Mass: 372.08115986
• SMILES: c1(cn(c2c1cccc2)CCNC(=O)c1ccc(cc1)Cl)SC(=N)N
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4OS/c19-13-7-5-12(6-8-13)17(24)22-9-10-23-11-16(25-18(20)21)14-3-1-2-4-15(14)23/h1-8,11H,9-10H2,(H3,20,21)(H,22,24)
• InChIKey: CUSHFQGULSZFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]ethyl}-4-chlorobenzamide
• IUPAC Traditional name: N-{2-[3-(carbamimidoylsulfanyl)indol-1-yl]ethyl}-4-chlorobenzamide
• Synonyms: 1-{2-[(4-chlorobenzoyl)amino]ethyl}-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD04440735
• PubChem SID: 162098032
• PubChem CID: 2049464

CALCULATED PROPERTIES

• Acid pKa: 14.728296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1870811
• LogD (pH = 7.4): 1.5922266
• Log P: 3.593864
• Molar Refractivity: 113.7566 cm^3
• Polarizability: 40.265484 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.47

Product Information

• Purity: 95+%
• Salt Data: HI