2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]-N,N-bis(propan-2-yl)acetamide

• ChemBase ID: 115683
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N(C(C)C)C(C)C
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CC(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-11(2)21(12(3)4)16(22)10-20-9-15(23-17(18)19)13-7-5-6-8-14(13)20/h5-9,11-12H,10H2,1-4H3,(H3,18,19)
• InChIKey: HYQMZGZYYBKKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carbamimidoylsulfanyl)-1H-indol-1-yl]-N,N-bis(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[3-(carbamimidoylsulfanyl)indol-1-yl]-N,N-diisopropylacetamide
• Synonyms: 1-[2-(diisopropylamino)-2-oxoethyl]-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661042
• PubChem SID: 162100363
• PubChem CID: 33678127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37218744
• LogD (pH = 7.4): 0.7782062
• Log P: 2.7789407
• Molar Refractivity: 106.9227 cm^3
• Polarizability: 38.244293 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.893

Product Information

• Purity: 95+%
• Salt Data: HI