2-methyl-1-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-indole

• ChemBase ID: 693404
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCn1nnc(c1)C1COCC1
• Canonical SMILES: Cc1cc2c(n1CCn1nnc(c1)C1COCC1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-13-10-14-4-2-3-5-17(14)21(13)8-7-20-11-16(18-19-20)15-6-9-22-12-15/h2-5,10-11,15H,6-9,12H2,1H3
• InChIKey: AGJDQZCEFJKUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-indole
• IUPAC Traditional name: 2-methyl-1-{2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}indole
• Synonyms: 2-methyl-1-{2-[4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6076617
• LogD (pH = 7.4): 2.607665
• Log P: 2.607665
• Molar Refractivity: 97.1275 cm^3
• Polarizability: 33.59398 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -3.29
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 4