4-(dimethyl-1,3-thiazol-5-yl)-1H-indole

• ChemBase ID: 472923
• Molecular Formular: C13H12N2S
• Molecular Mass: 228.31278
• Monoisotopic Mass: 228.07211939
• SMILES: c1(c(nc(s1)C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: Cc1nc(c(s1)c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C13H12N2S/c1-8-13(16-9(2)15-8)11-4-3-5-12-10(11)6-7-14-12/h3-7,14H,1-2H3
• InChIKey: CFRXTEYCTCHDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.17325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.627107
• LogD (pH = 7.4): 2.6291409
• Log P: 2.6291668
• Molar Refractivity: 66.3054 cm^3
• Polarizability: 27.859644 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.27
• LOG S: -3.66
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1