({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)methanimidamide

• ChemBase ID: 115688
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCC1
• Canonical SMILES: NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCC1
• InChI: InChI=1S/C15H18N4OS/c16-15(17)21-13-9-19(12-6-2-1-5-11(12)13)10-14(20)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8,10H2,(H3,16,17)
• InChIKey: VSKPLTYTRWVLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-indol-3-yl}sulfanyl)methanimidamide
• IUPAC Traditional name: ({1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]indol-3-yl}sulfanyl)methanimidamide
• Synonyms: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-indol-3-yl imidothiocarbamate hydroiodide

Database IDs

• MDL Number: MFCD16661010
• PubChem SID: 162100937
• PubChem CID: 28288218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76878107
• LogD (pH = 7.4): -0.36276227
• Log P: 1.6379724
• Molar Refractivity: 96.1289 cm^3
• Polarizability: 33.82241 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.819

Product Information

• Purity: 95+%
• Salt Data: HI