3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C28H33F3N4O5S2 — CID 66723430

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723430) has the molecular formula C28H33F3N4O5S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66723430
• Molecular Formula: C28H33F3N4O5S2
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.18
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C5CSCCN5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N4O3S2.C2HF3O2/c1-2-35(32,33)30-9-6-17(7-10-30)23-15-29-25-21(23)13-20(14-22(25)26(27)31)18-4-3-5-19(12-18)24-16-34-11-8-28-24;3-2(4,5)1(6)7/h3-5,12-15,17,24,28-29H,2,6-11,16H2,1H3,(H2,27,31);(H,6,7)
• InChIKey: LJOHCXSVHORHOX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 145.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723430) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C5CSCCN5)c4)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is LJOHCXSVHORHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S2.C2HF3O2/c1-2-35(32,33)30-9-6-17(7-10-30)23-15-29-25-21(23)13-20(14-22(25)26(27)31)18-4-3-5-19(12-18)24-16-34-11-8-28-24;3-2(4,5)1(6)7/h3-5,12-15,17,24,28-29H,2,6-11,16H2,1H3,(H2,27,31);(H,6,7).

What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.72 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-(3-thiomorpholin-3-ylphenyl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).