5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid

C81H56B2Br3F8IN8O15S5 — CID 158252745

About 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid (PubChem CID 158252745) has the molecular formula C81H56B2Br3F8IN8O15S5 and a molecular weight of 2081.94 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid
• PubChem CID: 158252745
• Molecular Formula: C81H56B2Br3F8IN8O15S5
• Molecular Weight: 2081.94 g/mol
• Exact Mass: 2077.91
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cc(F)cc(F)c1O.OB(O)c1ccsc1.Oc1c(F)cc(F)c(O)c1-c1c[nH]c2ncc(-c3ccsc3)cc12
• InChI: InChI=1S/2C20H13BrF2N2O3S.C17H10F2N2O2S.C14H10BrIN2O2S.C6H5BF2O3.C4H5BO2S/c2*1-11-2-4-14(5-3-11)29(27,28)25-10-17(16-6-12(21)9-24-20(16)25)15-7-13(22)8-18(23)19(15)26;18-12-4-13(19)16(23)14(15(12)22)11-6-21-17-10(11)3-9(5-20-17)8-1-2-24-7-8;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-3-1-4(7(11)12)6(10)5(9)2-3;6-5(7)4-1-2-8-3-4/h2*2-10,26H,1H3;1-7,22-23H,(H,20,21);2-8H,1H3;1-2,10-12H;1-3,6-7H
• InChIKey: GGXLNKSNCZWDCC-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 366.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.94
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid (CID 158252745) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid.

What is the SMILES notation for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid?

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cc(F)cc(F)c1O.OB(O)c1ccsc1.Oc1c(F)cc(F)c(O)c1-c1c[nH]c2ncc(-c3ccsc3)cc12.

What is the InChIKey of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid?

The InChIKey is GGXLNKSNCZWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13BrF2N2O3S.C17H10F2N2O2S.C14H10BrIN2O2S.C6H5BF2O3.C4H5BO2S/c2*1-11-2-4-14(5-3-11)29(27,28)25-10-17(16-6-12(21)9-24-20(16)25)15-7-13(22)8-18(23)19(15)26;18-12-4-13(19)16(23)14(15(12)22)11-6-21-17-10(11)3-9(5-20-17)8-1-2-24-7-8;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-3-1-4(7(11)12)6(10)5(9)2-3;6-5(7)4-1-2-8-3-4/h2*2-10,26H,1H3;1-7,22-23H,(H,20,21);2-8H,1H3;1-2,10-12H;1-3,6-7H.

What are the key properties of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid has a molecular weight of 2081.94 g/mol, XLogP of 17.36, 12 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;bis(2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol);(3,5-difluoro-2-hydroxyphenyl)boronic acid;4,6-difluoro-2-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzene-1,3-diol;thiophen-3-ylboronic acid is sourced from PubChem (CID 158252745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).