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

C30H40F3N5O5S2 — CID 66722800

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722800) has the molecular formula C30H40F3N5O5S2 and a molecular weight of 671.81 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722800
• Molecular Formula: C30H40F3N5O5S2
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.24
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl-(1-methylpiperidin-4-yl)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)C5CCN(C)CC5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H39N5O3S2.C2HF3O2/c1-4-38(35,36)33-11-5-19(6-12-33)26-16-30-27-24(26)14-20(15-25(27)28(29)34)21-13-23(37-18-21)17-32(3)22-7-9-31(2)10-8-22;3-2(4,5)1(6)7/h13-16,18-19,22,30H,4-12,17H2,1-3H3,(H2,29,34);(H,6,7)
• InChIKey: HNLNDDJGEGFORG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 140.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	4.68
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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722800) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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)C5CCN(C)CC5)c4)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is HNLNDDJGEGFORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S2.C2HF3O2/c1-4-38(35,36)33-11-5-19(6-12-33)26-16-30-27-24(26)14-20(15-25(27)28(29)34)21-13-23(37-18-21)17-32(3)22-7-9-31(2)10-8-22;3-2(4,5)1(6)7/h13-16,18-19,22,30H,4-12,17H2,1-3H3,(H2,29,34);(H,6,7).

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 671.81 g/mol, XLogP of 4.68, 8 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-(1-methylpiperidin-4-yl)amino]methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).