4-methoxy-1H-indole-3-carboximidamide

• ChemBase ID: 799609
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1c(c2c(cccc2[nH]1)OC)C(=N)N
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C(=N)N
• InChI: InChI=1S/C10H11N3O/c1-14-8-4-2-3-7-9(8)6(5-13-7)10(11)12/h2-5,13H,1H3,(H3,11,12)
• InChIKey: XRCWEUDBIBFWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-indole-3-carboximidamide
• IUPAC Traditional name: 4-methoxy-1H-indole-3-carboximidamide
• Synonyms: 4-methoxy-1H-indole-3-carboximidamide

Database IDs

• CAS Number: 889944-24-5

CALCULATED PROPERTIES

• Acid pKa: 15.538736
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5802649
• LogD (pH = 7.4): -1.5508139
• Log P: 0.834805
• Molar Refractivity: 65.2802 cm^3
• Polarizability: 21.75706 Å^3
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%