5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione

C31H26N4O5S — CID 59825101

About 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione

5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 59825101) has the molecular formula C31H26N4O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 59825101
• Molecular Formula: C31H26N4O5S
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C4(C)NC(=O)NC4=O)c3)cc12
• InChI: InChI=1S/C31H26N4O5S/c1-19-11-13-23(14-12-19)41(38,39)35-18-26(24-9-4-5-10-27(24)40-3)25-16-21(17-32-28(25)35)20-7-6-8-22(15-20)31(2)29(36)33-30(37)34-31/h4-18H,1-3H3,(H2,33,34,36,37)
• InChIKey: BFKBRIKPEQKFER-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione (CID 59825101) is 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C4(C)NC(=O)NC4=O)c3)cc12.

What is the InChIKey of 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is BFKBRIKPEQKFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O5S/c1-19-11-13-23(14-12-19)41(38,39)35-18-26(24-9-4-5-10-27(24)40-3)25-16-21(17-32-28(25)35)20-7-6-8-22(15-20)31(2)29(36)33-30(37)34-31/h4-18H,1-3H3,(H2,33,34,36,37).

What are the key properties of 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione?

5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 566.64 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 59825101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).