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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid

C89H71B2Br2F4IN8O14S6 — CID 159559446

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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159559446) has the molecular formula C89H71B2Br2F4IN8O14S6 and a molecular weight of 2053.32 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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159559446
• Molecular Formula: C89H71B2Br2F4IN8O14S6
• Molecular Weight: 2053.32 g/mol
• Exact Mass: 2050.09
• 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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccsc3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.COc1c(F)cccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3CO)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C25H19FN2O3S2.C21H16BrFN2O3S.C18H13FN2OS.C14H10BrIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-6-8-19(9-7-16)33(29,30)28-14-22(20-4-3-5-23(26)24(20)31-2)21-12-18(13-27-25(21)28)17-10-11-32-15-17;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;1-22-17-13(3-2-4-16(17)19)15-9-21-18-14(15)7-12(8-20-18)11-5-6-23-10-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-12-7-5(8(10)11)3-2-4-6(7)9;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;2-11,26H,12H2,1H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H
• InChIKey: MGKLHBIIJUMWAV-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 313.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.32
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	6
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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 159559446) 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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1c(F)cccc1-c1c[nH]c2ncc(-c3ccsc3)cc12.COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccsc3)cc12.COc1c(F)cccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3CO)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.OB(O)c1ccsc1.

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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is MGKLHBIIJUMWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S2.C21H16BrFN2O3S.C18H13FN2OS.C14H10BrIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-6-8-19(9-7-16)33(29,30)28-14-22(20-4-3-5-23(26)24(20)31-2)21-12-18(13-27-25(21)28)17-10-11-32-15-17;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;1-22-17-13(3-2-4-16(17)19)15-9-21-18-14(15)7-12(8-20-18)11-5-6-23-10-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-12-7-5(8(10)11)3-2-4-6(7)9;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;2-11,26H,12H2,1H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 2053.32 g/mol, XLogP of 18.76, 17 rotatable bonds, 6 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-methoxyphenyl)boronic acid;3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-fluoro-2-methoxyphenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159559446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).