1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C22H20F3IN2O5S — CID 11678833

About 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11678833) has the molecular formula C22H20F3IN2O5S and a molecular weight of 604.38 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
• PubChem CID: 11678833
• Molecular Formula: C22H20F3IN2O5S
• Molecular Weight: 604.38 g/mol
• Exact Mass: 604.01
• IUPAC Name: 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccc([123I])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC(F)(F)F)cc21
• InChI: InChI=1S/C22H20F3IN2O5S/c23-22(24,25)33-13-16-2-1-10-28(16)34(31,32)17-7-8-19-18(12-17)20(29)21(30)27(19)11-9-14-3-5-15(26)6-4-14/h3-8,12,16H,1-2,9-11,13H2/t16-/m0/s1/i26-4
• InChIKey: QLKOKLXVONOTDF-LRKHGEFISA-N
• XLogP: 3.75
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.38
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The IUPAC name of 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11678833) is 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

What is the SMILES notation for 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The canonical SMILES for 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(CCc2ccc([123I])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COC(F)(F)F)cc21.

What is the InChIKey of 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The InChIKey is QLKOKLXVONOTDF-LRKHGEFISA-N. The full InChI is InChI=1S/C22H20F3IN2O5S/c23-22(24,25)33-13-16-2-1-10-28(16)34(31,32)17-7-8-19-18(12-17)20(29)21(30)27(19)11-9-14-3-5-15(26)6-4-14/h3-8,12,16H,1-2,9-11,13H2/t16-/m0/s1/i26-4.

What are the key properties of 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 604.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-iodophenyl)ethyl]-5-[(2S)-2-(trifluoromethoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11678833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).