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

C85H59B2Br2Cl4F4IN8O10S6 — CID 161054044

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

5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 161054044) has the molecular formula C85H59B2Br2Cl4F4IN8O10S6 and a molecular weight of 2070.99 g/mol. Its IUPAC name is 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 161054044
• Molecular Formula: C85H59B2Br2Cl4F4IN8O10S6
• Molecular Weight: 2070.99 g/mol
• Exact Mass: 2065.90
• IUPAC Name: 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3)c3cc(-c4ccsc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Fc1ccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)cc1Cl.OB(O)c1ccc(F)c(Cl)c1.OB(O)c1ccsc1
• InChI: InChI=1S/C24H16ClFN2O2S2.C20H13BrClFN2O2S.C17H10ClFN2S.C14H10BrIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-2-5-19(6-3-15)32(29,30)28-13-21(16-4-7-23(26)22(25)11-16)20-10-18(12-27-24(20)28)17-8-9-31-14-17;1-12-2-5-15(6-3-12)28(26,27)25-11-17(13-4-7-19(23)18(22)8-13)16-9-14(21)10-24-20(16)25;18-15-6-10(1-2-16(15)19)14-8-21-17-13(14)5-12(7-20-17)11-3-4-22-9-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-4(7(10)11)1-2-6(5)9;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,20,21);2-8H,1H3;1-3,10-11H;1-3,6-7H
• InChIKey: UCMWRFCVALZXIE-UHFFFAOYSA-N
• XLogP: 21.86
• TPSA: 265.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.99
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 161054044) is 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

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

The canonical SMILES for 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3)c3cc(-c4ccsc4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(F)c(Cl)c3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Fc1ccc(-c2c[nH]c3ncc(-c4ccsc4)cc23)cc1Cl.OB(O)c1ccc(F)c(Cl)c1.OB(O)c1ccsc1.

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

The InChIKey is UCMWRFCVALZXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S2.C20H13BrClFN2O2S.C17H10ClFN2S.C14H10BrIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-2-5-19(6-3-15)32(29,30)28-13-21(16-4-7-23(26)22(25)11-16)20-10-18(12-27-24(20)28)17-8-9-31-14-17;1-12-2-5-15(6-3-12)28(26,27)25-11-17(13-4-7-19(23)18(22)8-13)16-9-14(21)10-24-20(16)25;18-15-6-10(1-2-16(15)19)14-8-21-17-13(14)5-12(7-20-17)11-3-4-22-9-11;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;8-5-3-4(7(10)11)1-2-6(5)9;6-5(7)4-1-2-8-3-4/h2-14H,1H3;2-11H,1H3;1-9H,(H,20,21);2-8H,1H3;1-3,10-11H;1-3,6-7H.

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

5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 2070.99 g/mol, XLogP of 21.86, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(3-chloro-4-fluorophenyl)boronic acid;3-(3-chloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(3-chloro-4-fluorophenyl)-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 161054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).