({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 115681
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCCCC1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H22N4OS/c18-17(19)23-15-11-21(14-8-4-3-7-13(14)15)12-16(22)20-9-5-1-2-6-10-20/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H3,18,19)
• InChIKey: HNJQRACVXZAGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(2-azepan-1-yl-2-oxoethyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661005
• PubChem SID: 162100887
• PubChem CID: 33678113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12035628
• LogD (pH = 7.4): 0.52637506
• Log P: 2.5271096
• Molar Refractivity: 105.3309 cm^3
• Polarizability: 37.510246 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.703

Product Information

• Purity: 95+%
• Salt Data: HI