N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 794187
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C22H26N4O2S/c1-16-13-17-5-2-3-7-19(17)26(16)11-9-23-21(27)14-20-22(28)24-8-10-25(20)15-18-6-4-12-29-18/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: KAZQIXVHPCSAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(2-methylindol-1-yl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1817813
• LogD (pH = 7.4): 2.167083
• Log P: 2.2181218
• Molar Refractivity: 114.7952 cm^3
• Polarizability: 45.321552 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.82
• LOG S: -3.3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 7