2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase ID: 487690
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CSc1ncccc1)C
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)C)CSc1ccccn1
• InChI: InChI=1S/C19H21N3OS/c1-12-8-15(19-16(9-12)13(2)14(3)22-19)10-21-17(23)11-24-18-6-4-5-7-20-18/h4-9,22H,10-11H2,1-3H3,(H,21,23)
• InChIKey: IQRNRISIHARPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• Synonyms: 2-(pyridin-2-ylthio)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353239
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6084223
• LogD (pH = 7.4): 3.6112342
• Log P: 3.6112702
• Molar Refractivity: 100.8558 cm^3
• Polarizability: 39.332767 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.3
• LOG S: -4.49
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5