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

C89H71B2Cl2F4IN8O14S6 — CID 159720276

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

4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159720276) has the molecular formula C89H71B2Cl2F4IN8O14S6 and a molecular weight of 1964.42 g/mol. Its IUPAC name is 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159720276
• Molecular Formula: C89H71B2Cl2F4IN8O14S6
• Molecular Weight: 1964.42 g/mol
• Exact Mass: 1962.20
• IUPAC Name: 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1cc(F)ccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1cc(F)ccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C25H19FN2O3S2.C21H16ClFN2O3S.C18H13FN2OS.C14H10ClIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-3-6-19(7-4-16)33(29,30)28-14-22(21-8-5-18(26)13-23(21)31-2)24-20(9-11-27-25(24)28)17-10-12-32-15-17;1-13-3-6-15(7-4-13)29(26,27)25-12-17(20-18(22)9-10-24-21(20)25)16-8-5-14(23)11-19(16)28-2;1-22-16-8-12(19)2-3-14(16)15-9-21-18-17(15)13(4-6-20-18)11-5-7-23-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-12-7-4-5(9)2-3-6(7)8(10)11;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H
• InChIKey: MZYIAKCZDMREFK-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 302.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.42
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	5
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 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 159720276) is 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

What is the SMILES notation for 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The canonical SMILES for 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1cc(F)ccc1-c1c[nH]c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(-c3ccsc3)c12.COc1cc(F)ccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2nccc(Cl)c12.COc1cc(F)ccc1B(O)O.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

What is the InChIKey of 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The InChIKey is MZYIAKCZDMREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S2.C21H16ClFN2O3S.C18H13FN2OS.C14H10ClIN2O2S.C7H8BFO3.C4H5BO2S/c1-16-3-6-19(7-4-16)33(29,30)28-14-22(21-8-5-18(26)13-23(21)31-2)24-20(9-11-27-25(24)28)17-10-12-32-15-17;1-13-3-6-15(7-4-13)29(26,27)25-12-17(20-18(22)9-10-24-21(20)25)16-8-5-14(23)11-19(16)28-2;1-22-16-8-12(19)2-3-14(16)15-9-21-18-17(15)13(4-6-20-18)11-5-7-23-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;1-12-7-4-5(9)2-3-6(7)8(10)11;6-5(7)4-1-2-8-3-4/h3-15H,1-2H3;3-12H,1-2H3;2-10H,1H3,(H,20,21);2-8H,1H3;2-4,10-11H,1H3;1-3,6-7H.

What are the key properties of 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1964.42 g/mol, XLogP of 19.06, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-fluoro-2-methoxyphenyl)boronic acid;3-(4-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-fluoro-2-methoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159720276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).