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

C29H35F3N4O5S — CID 66723190

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66723190) has the molecular formula C29H35F3N4O5S and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66723190
• Molecular Formula: C29H35F3N4O5S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.23
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C5CCCN5C)c4)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N4O3S.C2HF3O2/c1-3-35(33,34)31-12-9-18(10-13-31)24-17-29-26-22(24)15-21(16-23(26)27(28)32)19-6-4-7-20(14-19)25-8-5-11-30(25)2;3-2(4,5)1(6)7/h4,6-7,14-18,25,29H,3,5,8-13H2,1-2H3,(H2,28,32);(H,6,7)
• InChIKey: HLIMESXPZPGUML-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 136.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66723190) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cccc(C5CCCN5C)c4)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is HLIMESXPZPGUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S.C2HF3O2/c1-3-35(33,34)31-12-9-18(10-13-31)24-17-29-26-22(24)15-21(16-23(26)27(28)32)19-6-4-7-20(14-19)25-8-5-11-30(25)2;3-2(4,5)1(6)7/h4,6-7,14-18,25,29H,3,5,8-13H2,1-2H3,(H2,28,32);(H,6,7).

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.68 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-(1-methylpyrrolidin-2-yl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66723190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).