1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

C27H25IN2O6S — CID 11635896

About 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione

1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (PubChem CID 11635896) has the molecular formula C27H25IN2O6S and a molecular weight of 628.48 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
• PubChem CID: 11635896
• Molecular Formula: C27H25IN2O6S
• Molecular Weight: 628.48 g/mol
• Exact Mass: 628.05
• IUPAC Name: 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
• SMILES: O=C1C(=O)N(CCc2ccc(O)c([123I])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
• InChI: InChI=1S/C27H25IN2O6S/c28-23-15-18(8-11-25(23)31)12-14-29-24-10-9-21(16-22(24)26(32)27(29)33)37(34,35)30-13-4-5-19(30)17-36-20-6-2-1-3-7-20/h1-3,6-11,15-16,19,31H,4-5,12-14,17H2/t19-/m0/s1/i28-4
• InChIKey: IIOGYUUEUUXLLT-KHOXMBEZSA-N
• XLogP: 4.00
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The IUPAC name of 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione (CID 11635896) is 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione.

What is the SMILES notation for 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The canonical SMILES for 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is O=C1C(=O)N(CCc2ccc(O)c([123I])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21.

What is the InChIKey of 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

The InChIKey is IIOGYUUEUUXLLT-KHOXMBEZSA-N. The full InChI is InChI=1S/C27H25IN2O6S/c28-23-15-18(8-11-25(23)31)12-14-29-24-10-9-21(16-22(24)26(32)27(29)33)37(34,35)30-13-4-5-19(30)17-36-20-6-2-1-3-7-20/h1-3,6-11,15-16,19,31H,4-5,12-14,17H2/t19-/m0/s1/i28-4.

What are the key properties of 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione?

1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione has a molecular weight of 628.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-hydroxy-3-(123I)iodophenyl)ethyl]-5-[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione is sourced from PubChem (CID 11635896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).