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

C27H35F3N4O5S2 — CID 66722398

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722398) has the molecular formula C27H35F3N4O5S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722398
• Molecular Formula: C27H35F3N4O5S2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.20
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)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(CNCC(C)C)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O3S2.C2HF3O2/c1-4-34(31,32)29-7-5-17(6-8-29)23-14-28-24-21(23)10-18(11-22(24)25(26)30)19-9-20(33-15-19)13-27-12-16(2)3;3-2(4,5)1(6)7/h9-11,14-17,27-28H,4-8,12-13H2,1-3H3,(H2,26,30);(H,6,7)
• InChIKey: JBRWXYISGXXRBJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 145.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	4.90
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-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722398) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)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-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)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(CNCC(C)C)c4)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is JBRWXYISGXXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2.C2HF3O2/c1-4-34(31,32)29-7-5-17(6-8-29)23-14-28-24-21(23)10-18(11-22(24)25(26)30)19-9-20(33-15-19)13-27-12-16(2)3;3-2(4,5)1(6)7/h9-11,14-17,27-28H,4-8,12-13H2,1-3H3,(H2,26,30);(H,6,7).

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.73 g/mol, XLogP of 4.90, 9 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-[5-[(2-methylpropylamino)methyl]thiophen-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).