2-methyl-1H-indole-3-carboximidamide

• ChemBase ID: 799608
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c(c2ccccc2[nH]1)C(=N)N)C
• Canonical SMILES: NC(=N)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H11N3/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5,13H,1H3,(H3,11,12)
• InChIKey: RTCAMTGNFLFOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indole-3-carboximidamide
• IUPAC Traditional name: 2-methyl-1H-indole-3-carboximidamide
• Synonyms: 2-methyl-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 889944-18-7

CALCULATED PROPERTIES

• Acid pKa: 15.4351425
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.2232876
• LogD (pH = 7.4): -1.2129374
• Log P: 1.1920376
• Molar Refractivity: 63.9667 cm^3
• Polarizability: 21.035437 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%