7-methyl-3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-indole

• ChemBase ID: 786789
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: c1(c2n(ccn2)C(C)C)c[nH]c2c1cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2c1nccn1C(C)C
• InChI: InChI=1S/C15H17N3/c1-10(2)18-8-7-16-15(18)13-9-17-14-11(3)5-4-6-12(13)14/h4-10,17H,1-3H3
• InChIKey: MLRQEJHDPLJKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-indole
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-7-methyl-1H-indole
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-7-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952829
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0285428
• LogD (pH = 7.4): 3.4765208
• Log P: 3.4887884
• Molar Refractivity: 84.3062 cm^3
• Polarizability: 29.92523 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: 2.76
• LOG S: -3.3
• Polar Surface Area: 33.61 Å^2
• Rotatable Bonds: 2