2-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole

• ChemBase ID: 434331
• Molecular Formular: C18H15N3
• Molecular Mass: 273.3318
• Monoisotopic Mass: 273.1265975
• SMILES: c1(c2[nH]c3c(c2)cccc3)c(ncn1C)c1ccccc1
• Canonical SMILES: Cn1cnc(c1c1cc2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C18H15N3/c1-21-12-19-17(13-7-3-2-4-8-13)18(21)16-11-14-9-5-6-10-15(14)20-16/h2-12,20H,1H3
• InChIKey: VWJNWXMUOSEEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole
• IUPAC Traditional name: 2-(3-methyl-5-phenylimidazol-4-yl)-1H-indole
• Synonyms: 2-(1-methyl-4-phenyl-1H-imidazol-5-yl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453072
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.508377
• LogD (pH = 7.4): 3.6943812
• Log P: 3.6975172
• Molar Refractivity: 84.6514 cm^3
• Polarizability: 36.309425 Å^3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.93
• LOG S: -4.55
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2