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

C27H35F3N4O5S2 — CID 66723078

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

5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723078) has the molecular formula C27H35F3N4O5S2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66723078
• Molecular Formula: C27H35F3N4O5S2
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.20
• IUPAC Name: 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCN(CC)Cc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H34N4O3S2.C2HF3O2/c1-4-28(5-2)16-19-7-8-23(33-19)18-13-20-22(15-27-24(20)21(14-18)25(26)30)17-9-11-29(12-10-17)34(31,32)6-3;3-2(4,5)1(6)7/h7-8,13-15,17,27H,4-6,9-12,16H2,1-3H3,(H2,26,30);(H,6,7)
• InChIKey: SGWMTSWXKRCTQB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• 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	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723078) is 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)Cc1ccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CC)CC4)c3c2)s1.O=C(O)C(F)(F)F.

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

The InChIKey is SGWMTSWXKRCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S2.C2HF3O2/c1-4-28(5-2)16-19-7-8-23(33-19)18-13-20-22(15-27-24(20)21(14-18)25(26)30)17-9-11-29(12-10-17)34(31,32)6-3;3-2(4,5)1(6)7/h7-8,13-15,17,27H,4-6,9-12,16H2,1-3H3,(H2,26,30);(H,6,7).

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

5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.73 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(diethylaminomethyl)thiophen-2-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).