5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid

C88H66B2Br2Cl3F4IN8O11S6 — CID 159533645

About 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid

5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid (PubChem CID 159533645) has the molecular formula C88H66B2Br2Cl3F4IN8O11S6 and a molecular weight of 2094.63 g/mol. Its IUPAC name is 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid
• PubChem CID: 159533645
• Molecular Formula: C88H66B2Br2Cl3F4IN8O11S6
• Molecular Weight: 2094.63 g/mol
• Exact Mass: 2089.98
• IUPAC Name: 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4cc(C)cs4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1csc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)c1.Cc1csc(B(O)O)c1.OB(O)c1cccc(F)c1O
• InChI: InChI=1S/C25H18ClFN2O2S2.C20H13BrClFN2O2S.C18H12ClFN2S.C14H10BrIN2O2S.C6H6BFO3.C5H7BO2S/c1-15-6-8-18(9-7-15)33(30,31)29-13-21(19-4-3-5-22(27)24(19)26)20-11-17(12-28-25(20)29)23-10-16(2)14-32-23;1-12-5-7-14(8-6-12)28(26,27)25-11-17(15-3-2-4-18(23)19(15)22)16-9-13(21)10-24-20(16)25;1-10-5-16(23-9-10)11-6-13-14(8-22-18(13)21-7-11)12-3-2-4-15(20)17(12)19;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;1-4-2-5(6(7)8)9-3-4/h3-14H,1-2H3;2-11H,1H3;2-9H,1H3,(H,21,22);2-8H,1H3;1-3,9-11H;2-3,7-8H,1H3
• InChIKey: MDHVZUCODKTGLA-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 285.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.63
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid?

The IUPAC name of 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid (CID 159533645) is 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid.

What is the SMILES notation for 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid?

The canonical SMILES for 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4cc(C)cs4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1csc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)c1.Cc1csc(B(O)O)c1.OB(O)c1cccc(F)c1O.

What is the InChIKey of 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid?

The InChIKey is MDHVZUCODKTGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O2S2.C20H13BrClFN2O2S.C18H12ClFN2S.C14H10BrIN2O2S.C6H6BFO3.C5H7BO2S/c1-15-6-8-18(9-7-15)33(30,31)29-13-21(19-4-3-5-22(27)24(19)26)20-11-17(12-28-25(20)29)23-10-16(2)14-32-23;1-12-5-7-14(8-6-12)28(26,27)25-11-17(15-3-2-4-18(23)19(15)22)16-9-13(21)10-24-20(16)25;1-10-5-16(23-9-10)11-6-13-14(8-22-18(13)21-7-11)12-3-2-4-15(20)17(12)19;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;1-4-2-5(6(7)8)9-3-4/h3-14H,1-2H3;2-11H,1H3;2-9H,1H3,(H,21,22);2-8H,1H3;1-3,9-11H;2-3,7-8H,1H3.

What are the key properties of 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid?

5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid has a molecular weight of 2094.63 g/mol, XLogP of 21.84, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(4-methylthiophen-2-yl)pyrrolo[2,3-b]pyridine;3-(2-chloro-3-fluorophenyl)-5-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridine;(3-fluoro-2-hydroxyphenyl)boronic acid;(4-methylthiophen-2-yl)boronic acid is sourced from PubChem (CID 159533645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).