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

C85H59B2Br2F8IN8O14S6 — CID 159542895

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

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid (PubChem CID 159542895) has the molecular formula C85H59B2Br2F8IN8O14S6 and a molecular weight of 2069.17 g/mol. Its IUPAC name is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid
• PubChem CID: 159542895
• Molecular Formula: C85H59B2Br2F8IN8O14S6
• Molecular Weight: 2069.17 g/mol
• Exact Mass: 2065.99
• IUPAC Name: 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(-c4ccsc4)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)cc1-c1c[nH]c2ncc(-c3ccsc3)cc12
• InChI: InChI=1S/C24H16F2N2O3S2.C20H13BrF2N2O3S.C17H10F2N2OS.C14H10BrIN2O2S.C6H5BF2O3.C4H5BO2S/c1-14-2-4-18(5-3-14)33(30,31)28-12-21(19-9-17(25)10-22(26)23(19)29)20-8-16(11-27-24(20)28)15-6-7-32-13-15;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;18-11-4-12(16(22)15(19)5-11)14-7-21-17-13(14)3-10(6-20-17)9-1-2-23-8-9;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/h2-13,29H,1H3;2-10,26H,1H3;1-8,22H,(H,20,21);2-8H,1H3;1-2,10-12H;1-3,6-7H
• InChIKey: MELAEFIPIWREBJ-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 346.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2069.17
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	9
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;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid?

The IUPAC name of 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid (CID 159542895) is 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid.

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

The canonical SMILES for 5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)cc(F)c3O)c3cc(-c4ccsc4)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)cc1-c1c[nH]c2ncc(-c3ccsc3)cc12.

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

The InChIKey is MELAEFIPIWREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O3S2.C20H13BrF2N2O3S.C17H10F2N2OS.C14H10BrIN2O2S.C6H5BF2O3.C4H5BO2S/c1-14-2-4-18(5-3-14)33(30,31)28-12-21(19-9-17(25)10-22(26)23(19)29)20-8-16(11-27-24(20)28)15-6-7-32-13-15;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;18-11-4-12(16(22)15(19)5-11)14-7-21-17-13(14)3-10(6-20-17)9-1-2-23-8-9;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/h2-13,29H,1H3;2-10,26H,1H3;1-8,22H,(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;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid?

5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid has a molecular weight of 2069.17 g/mol, XLogP of 18.63, 13 rotatable bonds, 9 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;2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4,6-difluorophenol;(3,5-difluoro-2-hydroxyphenyl)boronic acid;2,4-difluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2,4-difluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid is sourced from PubChem (CID 159542895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).