1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)

C72H47FI4N8O8S6 — CID 157463908

About 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)

1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine) (PubChem CID 157463908) has the molecular formula C72H47FI4N8O8S6 and a molecular weight of 1871.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine).

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)
• PubChem CID: 157463908
• Molecular Formula: C72H47FI4N8O8S6
• Molecular Weight: 1871.23 g/mol
• Exact Mass: 1869.80
• IUPAC Name: 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)
• SMILES: O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccs3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccs3)cnc21
• InChI: InChI=1S/C19H12FIN2O2S.C19H13IN2O2S.2C17H11IN2O2S2/c20-17-9-5-4-8-15(17)13-10-16-18(21)12-23(19(16)22-11-13)26(24,25)14-6-2-1-3-7-14;20-18-13-22(25(23,24)16-9-5-2-6-10-16)19-17(18)11-15(12-21-19)14-7-3-1-4-8-14;2*18-15-11-20(24(21,22)13-5-2-1-3-6-13)17-14(15)9-12(10-19-17)16-7-4-8-23-16/h1-12H;1-13H;2*1-11H
• InChIKey: BUGCGNACFKEIKT-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 207.84 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.23
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)?

The IUPAC name of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine) (CID 157463908) is 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine).

What is the SMILES notation for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)?

The canonical SMILES for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine) is O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccs3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccs3)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)?

The InChIKey is BUGCGNACFKEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FIN2O2S.C19H13IN2O2S.2C17H11IN2O2S2/c20-17-9-5-4-8-15(17)13-10-16-18(21)12-23(19(16)22-11-13)26(24,25)14-6-2-1-3-7-14;20-18-13-22(25(23,24)16-9-5-2-6-10-16)19-17(18)11-15(12-21-19)14-7-3-1-4-8-14;2*18-15-11-20(24(21,22)13-5-2-1-3-6-13)17-14(15)9-12(10-19-17)16-7-4-8-23-16/h1-12H;1-13H;2*1-11H.

What are the key properties of 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine)?

1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine) has a molecular weight of 1871.23 g/mol, XLogP of 18.44, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(2-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-phenylpyrrolo[2,3-b]pyridine;bis(1-(benzenesulfonyl)-3-iodo-5-thiophen-2-ylpyrrolo[2,3-b]pyridine) is sourced from PubChem (CID 157463908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).