2-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 552867
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(c(c2c1cccc2)CNC1CCN(S(=O)(=O)C)CC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-16(11-20-14-7-9-21(10-8-14)26(2,24)25)15-5-3-4-6-17(15)22(13)12-18(19)23/h3-6,14,20H,7-12H2,1-2H3,(H2,19,23)
• InChIKey: GEXKQBANSZSASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[(1-methanesulfonylpiperidin-4-yl)amino]methyl}-2-methylindol-1-yl)acetamide
• Synonyms: 2-[2-methyl-3-({[1-(methylsulfonyl)piperidin-4-yl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.228065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7450316
• LogD (pH = 7.4): -3.0340192
• Log P: -0.526626
• Molar Refractivity: 101.669 cm^3
• Polarizability: 41.176483 Å^3
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.54
• Polar Surface Area: 97.43 Å^2
• Rotatable Bonds: 5