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

C28H34F4N4O6S — CID 66722913

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66722913) has the molecular formula C28H34F4N4O6S and a molecular weight of 630.66 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 66722913
• Molecular Formula: C28H34F4N4O6S
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.21
• IUPAC Name: 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CNCCOC)ccc4F)cc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H33FN4O4S.C2HF3O2/c1-3-36(33,34)31-9-6-18(7-10-31)23-16-30-25-21(23)13-19(14-22(25)26(28)32)20-12-17(4-5-24(20)27)15-29-8-11-35-2;3-2(4,5)1(6)7/h4-5,12-14,16,18,29-30H,3,6-11,15H2,1-2H3,(H2,28,32);(H,6,7)
• InChIKey: SKSCQMFSPWFINX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 154.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid (CID 66722913) is 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4cc(CNCCOC)ccc4F)cc23)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is SKSCQMFSPWFINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S.C2HF3O2/c1-3-36(33,34)31-9-6-18(7-10-31)23-16-30-25-21(23)13-19(14-22(25)26(28)32)20-12-17(4-5-24(20)27)15-29-8-11-35-2;3-2(4,5)1(6)7/h4-5,12-14,16,18,29-30H,3,6-11,15H2,1-2H3,(H2,28,32);(H,6,7).

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

3-(1-ethylsulfonylpiperidin-4-yl)-5-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 630.66 g/mol, XLogP of 3.97, 10 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-[2-fluoro-5-[(2-methoxyethylamino)methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66722913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).