3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

C31H36F3N5O5S2 — CID 66722835

About 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722835) has the molecular formula C31H36F3N5O5S2 and a molecular weight of 679.79 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722835
• Molecular Formula: C31H36F3N5O5S2
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.21
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN(C)CCc5ccccn5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H35N5O3S2.C2HF3O2/c1-3-39(36,37)34-12-7-20(8-13-34)27-17-32-28-25(27)15-21(16-26(28)29(30)35)22-14-24(38-19-22)18-33(2)11-9-23-6-4-5-10-31-23;3-2(4,5)1(6)7/h4-6,10,14-17,19-20,32H,3,7-9,11-13,18H2,1-2H3,(H2,30,35);(H,6,7)
• InChIKey: AFLQXLSUSFBUIV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 149.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722835) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4csc(CN(C)CCc5ccccn5)c4)cc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AFLQXLSUSFBUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S2.C2HF3O2/c1-3-39(36,37)34-12-7-20(8-13-34)27-17-32-28-25(27)15-21(16-26(28)29(30)35)22-14-24(38-19-22)18-33(2)11-9-23-6-4-5-10-31-23;3-2(4,5)1(6)7/h4-6,10,14-17,19-20,32H,3,7-9,11-13,18H2,1-2H3,(H2,30,35);(H,6,7).

What are the key properties of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 679.79 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).