N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide

• ChemBase ID: 737629
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1[nH]c2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O4S/c1-11-3-4-14-12(7-11)8-15(18-14)16(20)17-9-13-10-19(5-6-23-13)24(2,21)22/h3-4,7-8,13,18H,5-6,9-10H2,1-2H3,(H,17,20)
• InChIKey: WKEVANWHBFRWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methyl-1H-indole-2-carboxamide
• Synonyms: 5-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16159087
• LogD (pH = 7.4): 0.16158871
• Log P: 0.16159098
• Molar Refractivity: 90.6743 cm^3
• Polarizability: 36.47808 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.07
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 3