2,3-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indole

• ChemBase ID: 684077
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1c(onc1C)c1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1noc(n1)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C13H13N3O/c1-7-8(2)14-12-5-4-10(6-11(7)12)13-15-9(3)16-17-13/h4-6,14H,1-3H3
• InChIKey: MDZIUNIKMVVULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indole
• IUPAC Traditional name: 2,3-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indole
• Synonyms: 2,3-dimethyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.8
• LOG S: -3.24
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.1325095
• LogD (pH = 7.4): 3.13251
• Log P: 3.13251
• Molar Refractivity: 77.6775 cm^3
• Polarizability: 26.225319 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.707014
• H Acceptors: 2
• H Donor: 1