N'-hydroxy-1-methyl-1H-indole-3-carboximidamide

• ChemBase ID: 239613
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(cn(c2c1cccc2)C)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cn(c2c1cccc2)C)\N
• InChI: InChI=1S/C10H11N3O/c1-13-6-8(10(11)12-14)7-4-2-3-5-9(7)13/h2-6,14H,1H3,(H2,11,12)
• InChIKey: KGVCOKRDOQOGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-1-methyl-1H-indole-3-carboximidamide
• IUPAC Traditional name: N'-hydroxy-1-methylindole-3-carboximidamide
• Synonyms: N'-hydroxy-1-methyl-1H-indole-3-carboximidamide

Database IDs

• MDL Number: MFCD07776713
• PubChem SID: 164295523
• PubChem CID: 14773934

CALCULATED PROPERTIES

• Acid pKa: 12.128702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.149227
• LogD (pH = 7.4): 1.2120979
• Log P: 1.2129706
• Molar Refractivity: 55.0634 cm^3
• Polarizability: 21.685942 Å^3
• Polar Surface Area: 63.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.48

Product Information

• Purity: 95%