1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride

C41H31Br2ClI2N6O6S2 — CID 158878331

About 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride (PubChem CID 158878331) has the molecular formula C41H31Br2ClI2N6O6S2 and a molecular weight of 1216.94 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride
• PubChem CID: 158878331
• Molecular Formula: C41H31Br2ClI2N6O6S2
• Molecular Weight: 1216.94 g/mol
• Exact Mass: 1213.79
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride
• SMILES: Brc1cnc2c(c1)C(I)=CC2.Cl.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H17N3O4S.C13H8BrIN2O2S.C8H5BrIN.ClH/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;/h3-13,21H,2H2,1H3;1-8H;1,3-4H,2H2;1H/b21-19-
• InChIKey: WRGIVBOPIGIELS-QQUOVXPPSA-N
• XLogP: 11.13
• TPSA: 163.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.94
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride (CID 158878331) is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride is Brc1cnc2c(c1)C(I)=CC2.Cl.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?

The InChIKey is WRGIVBOPIGIELS-QQUOVXPPSA-N. The full InChI is InChI=1S/C20H17N3O4S.C13H8BrIN2O2S.C8H5BrIN.ClH/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;9-5-3-6-7(10)1-2-8(6)11-4-5;/h3-13,21H,2H2,1H3;1-8H;1,3-4H,2H2;1H/b21-19-;;;.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride?

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride has a molecular weight of 1216.94 g/mol, XLogP of 11.13, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;3-bromo-5-iodo-7H-cyclopenta[b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;hydrochloride is sourced from PubChem (CID 158878331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).