3-(dimethyl-1,3-thiazol-5-yl)-7-methyl-1H-indole

• ChemBase ID: 584935
• Molecular Formular: C14H14N2S
• Molecular Mass: 242.33936
• Monoisotopic Mass: 242.08776946
• SMILES: c1(c2c(nc(s2)C)C)c[nH]c2c1cccc2C
• Canonical SMILES: Cc1nc(c(s1)c1c[nH]c2c1cccc2C)C
• InChI: InChI=1S/C14H14N2S/c1-8-5-4-6-11-12(7-15-13(8)11)14-9(2)16-10(3)17-14/h4-7,15H,1-3H3
• InChIKey: WXHIYWSJUBDJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,3-thiazol-5-yl)-7-methyl-1H-indole
• IUPAC Traditional name: 3-(dimethyl-1,3-thiazol-5-yl)-7-methyl-1H-indole
• Synonyms: 3-(2,4-dimethyl-1,3-thiazol-5-yl)-7-methyl-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.7
• LOG S: -4.12
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.1408436
• LogD (pH = 7.4): 3.1425662
• Log P: 3.1425884
• Molar Refractivity: 71.3466 cm^3
• Polarizability: 29.62616 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.205357
• H Acceptors: 1