5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine

C21H14BrIN4O4S2 — CID 86630893

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine (PubChem CID 86630893) has the molecular formula C21H14BrIN4O4S2 and a molecular weight of 657.31 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine
• PubChem CID: 86630893
• Molecular Formula: C21H14BrIN4O4S2
• Molecular Weight: 657.31 g/mol
• Exact Mass: 655.87
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2c(S(=O)(=O)n3ccc4cccnc43)c(I)c3cc(Br)cnc32)cc1
• InChI: InChI=1S/C21H14BrIN4O4S2/c1-13-4-6-16(7-5-13)32(28,29)27-20-17(11-15(22)12-25-20)18(23)21(27)33(30,31)26-10-8-14-3-2-9-24-19(14)26/h2-12H,1H3
• InChIKey: JOKAFROUZLEGGY-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 103.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.31
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine (CID 86630893) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(S(=O)(=O)n3ccc4cccnc43)c(I)c3cc(Br)cnc32)cc1.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine?

The InChIKey is JOKAFROUZLEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrIN4O4S2/c1-13-4-6-16(7-5-13)32(28,29)27-20-17(11-15(22)12-25-20)18(23)21(27)33(30,31)26-10-8-14-3-2-9-24-19(14)26/h2-12H,1H3.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 657.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonyl-2-pyrrolo[2,3-b]pyridin-1-ylsulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 86630893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).