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

C27H33F3N4O6S — CID 66722947

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722947) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722947
• Molecular Formula: C27H33F3N4O6S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.21
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4coc(CN5CCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N4O4S.C2HF3O2/c1-2-34(31,32)29-9-5-17(6-10-29)23-14-27-24-21(23)12-18(13-22(24)25(26)30)19-11-20(33-16-19)15-28-7-3-4-8-28;3-2(4,5)1(6)7/h11-14,16-17,27H,2-10,15H2,1H3,(H2,26,30);(H,6,7)
• InChIKey: CXFFEVUHAMWLKP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722947) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4coc(CN5CCCC5)c4)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is CXFFEVUHAMWLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S.C2HF3O2/c1-2-34(31,32)29-9-5-17(6-10-29)23-14-27-24-21(23)12-18(13-22(24)25(26)30)19-11-20(33-16-19)15-28-7-3-4-8-28;3-2(4,5)1(6)7/h11-14,16-17,27H,2-10,15H2,1H3,(H2,26,30);(H,6,7).

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.64 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[5-(pyrrolidin-1-ylmethyl)furan-3-yl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).