2-(2-methylphenyl)-1H-indole-6-carboximidamide

• ChemBase ID: 4572
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: c1c(C(=N)N)cc2c(c1)cc(c1ccccc1C)[nH]2
• Canonical SMILES: Cc1ccccc1c1cc2c([nH]1)cc(cc2)C(=N)N
• InChI: InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
• InChIKey: ZRYXDGAKQGRHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1H-indole-6-carboximidamide
• IUPAC Traditional name: 2-(2-methylphenyl)-1H-indole-6-carboximidamide
• Synonyms: 2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBOXIMIDAMIDE

Database IDs

• PubChem SID: 99443389; 160968004
• PubChem CID: 9547940

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549106
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6579071
• LogD (pH = 7.4): 0.67645967
• Log P: 3.0731242
• Molar Refractivity: 88.8719 cm^3
• Polarizability: 32.115284 Å^3
• Polar Surface Area: 65.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.84
• LOG S: -4.63
• Solubility (Water): 5.84e-03 g/l

DETAILS

DrugBank - DB06918

Drug information: experimental