2-(4-methanesulfonylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole

• ChemBase ID: 721464
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O3S/c1-11-4-5-14-13(10-11)12(2)15(17-14)16(20)18-6-8-19(9-7-18)23(3,21)22/h4-5,10,17H,6-9H2,1-3H3
• InChIKey: JEJQYNQVSCZMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole
• IUPAC Traditional name: 2-(4-methanesulfonylpiperazine-1-carbonyl)-3,5-dimethyl-1H-indole
• Synonyms: 3,5-dimethyl-2-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8858968
• LogD (pH = 7.4): 0.8858967
• Log P: 0.88589686
• Molar Refractivity: 89.8985 cm^3
• Polarizability: 35.690918 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.5
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 1