3-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-indole

• ChemBase ID: 668070
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: c1(n(ccn1)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(c1nccn1CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H19N3/c1-12(2)16-17-8-10-19(16)9-7-13-11-18-15-6-4-3-5-14(13)15/h3-6,8,10-12,18H,7,9H2,1-2H3
• InChIKey: PDOZZPHTWPHADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-indole
• IUPAC Traditional name: 3-[2-(2-isopropylimidazol-1-yl)ethyl]-1H-indole
• Synonyms: 3-[2-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.110832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5858834
• LogD (pH = 7.4): 3.3993647
• Log P: 3.556935
• Molar Refractivity: 78.0057 cm^3
• Polarizability: 30.974232 Å^3
• Polar Surface Area: 33.61 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 1
• H Donor: 1
• Log P: 2.87
• LOG S: -3.5
• Polar Surface Area: 33.61 Å^2