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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid

C86H65B2Br2F4IN8O14S6 — CID 157224766

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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid (PubChem CID 157224766) has the molecular formula C86H65B2Br2F4IN8O14S6 and a molecular weight of 2011.24 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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid
• PubChem CID: 157224766
• Molecular Formula: C86H65B2Br2F4IN8O14S6
• Molecular Weight: 2011.24 g/mol
• Exact Mass: 2008.05
• 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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3CO)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(-c4ccsc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc(F)c1O.OB(O)c1ccsc1.Oc1c(F)cccc1-c1c[nH]c2ncc(-c3ccsc3)cc12
• InChI: InChI=1S/C24H17FN2O3S2.C21H16BrFN2O3S.C17H11FN2OS.C14H10BrIN2O2S.C6H6BFO3.C4H5BO2S/c1-15-5-7-18(8-6-15)32(29,30)27-13-21(19-3-2-4-22(25)23(19)28)20-11-17(12-26-24(20)27)16-9-10-31-14-16;1-13-5-7-15(8-6-13)29(27,28)25-11-18(17-9-14(22)10-24-21(17)25)16-3-2-4-20(23)19(16)12-26;18-15-3-1-2-12(16(15)21)14-8-20-17-13(14)6-11(7-19-17)10-4-5-22-9-10;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-1-2-4(6(5)9)7(10)11;6-5(7)4-1-2-8-3-4/h2-14,28H,1H3;2-11,26H,12H2,1H3;1-9,21H,(H,19,20);2-8H,1H3;1-3,9-11H;1-3,6-7H
• InChIKey: ATKKBOJQLQTZJI-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 346.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2011.24
LogP ≤ 5	17.86
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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid (CID 157224766) 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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3CO)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3O)c3cc(-c4ccsc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1cccc(F)c1O.OB(O)c1ccsc1.Oc1c(F)cccc1-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid?

The InChIKey is ATKKBOJQLQTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3S2.C21H16BrFN2O3S.C17H11FN2OS.C14H10BrIN2O2S.C6H6BFO3.C4H5BO2S/c1-15-5-7-18(8-6-15)32(29,30)27-13-21(19-3-2-4-22(25)23(19)28)20-11-17(12-26-24(20)27)16-9-10-31-14-16;1-13-5-7-15(8-6-13)29(27,28)25-11-18(17-9-14(22)10-24-21(17)25)16-3-2-4-20(23)19(16)12-26;18-15-3-1-2-12(16(15)21)14-8-20-17-13(14)6-11(7-19-17)10-4-5-22-9-10;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-1-2-4(6(5)9)7(10)11;6-5(7)4-1-2-8-3-4/h2-14,28H,1H3;2-11,26H,12H2,1H3;1-9,21H,(H,19,20);2-8H,1H3;1-3,9-11H;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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid has a molecular weight of 2011.24 g/mol, XLogP of 17.86, 14 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]-6-fluorophenyl]methanol;(3-fluoro-2-hydroxyphenyl)boronic acid;2-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-fluoro-6-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol;thiophen-3-ylboronic acid is sourced from PubChem (CID 157224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).