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

C28H37F3N4O5S2 — CID 66722778

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

5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722778) has the molecular formula C28H37F3N4O5S2 and a molecular weight of 630.76 g/mol. Its IUPAC name is 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722778
• Molecular Formula: C28H37F3N4O5S2
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.22
• IUPAC Name: 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCN(C)Cc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H36N4O3S2.C2HF3O2/c1-5-8-29(4)15-21-11-20(16-34-21)19-12-22-24(14-28-25(22)23(13-19)26(27)31)18-6-9-30(10-7-18)35(32,33)17(2)3;3-2(4,5)1(6)7/h11-14,16-18,28H,5-10,15H2,1-4H3,(H2,27,31);(H,6,7)
• InChIKey: YLXCFPKZVFAXIN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722778) is 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCCN(C)Cc1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)C(C)C)CC4)c3c2)cs1.O=C(O)C(F)(F)F.

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

The InChIKey is YLXCFPKZVFAXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2.C2HF3O2/c1-5-8-29(4)15-21-11-20(16-34-21)19-12-22-24(14-28-25(22)23(13-19)26(27)31)18-6-9-30(10-7-18)35(32,33)17(2)3;3-2(4,5)1(6)7/h11-14,16-18,28H,5-10,15H2,1-4H3,(H2,27,31);(H,6,7).

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

5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.76 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[methyl(propyl)amino]methyl]thiophen-3-yl]-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).