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

C85H59B2Cl6F4IN8O10S6 — CID 159122197

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

4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 159122197) has the molecular formula C85H59B2Cl6F4IN8O10S6 and a molecular weight of 1982.09 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 159122197
• Molecular Formula: C85H59B2Cl6F4IN8O10S6
• Molecular Weight: 1982.09 g/mol
• Exact Mass: 1978.00
• IUPAC Name: 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc(Cl)cc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(Cl)cc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1cc(Cl)ccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccc(Cl)cc1F.OB(O)c1ccsc1
• InChI: InChI=1S/C24H16ClFN2O2S2.C20H13Cl2FN2O2S.C17H10ClFN2S.C14H10ClIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-2-5-18(6-3-15)32(29,30)28-13-21(20-7-4-17(25)12-22(20)26)23-19(8-10-27-24(23)28)16-9-11-31-14-16;1-12-2-5-14(6-3-12)28(26,27)25-11-16(15-7-4-13(21)10-18(15)23)19-17(22)8-9-24-20(19)25;18-11-1-2-13(15(19)7-11)14-8-21-17-16(14)12(3-5-20-17)10-4-6-22-9-10;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-4-1-2-5(7(10)11)6(9)3-4;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: KFVIFMSXAGLGJH-UHFFFAOYSA-N
• XLogP: 21.64
• 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	1982.09
LogP ≤ 5	21.64
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 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 159122197) is 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

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

The canonical SMILES for 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(Cl)cc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(Cl)cc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1cc(Cl)ccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccc(Cl)cc1F.OB(O)c1ccsc1.

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

The InChIKey is KFVIFMSXAGLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O2S2.C20H13Cl2FN2O2S.C17H10ClFN2S.C14H10ClIN2O2S.C6H5BClFO2.C4H5BO2S/c1-15-2-5-18(6-3-15)32(29,30)28-13-21(20-7-4-17(25)12-22(20)26)23-19(8-10-27-24(23)28)16-9-11-31-14-16;1-12-2-5-14(6-3-12)28(26,27)25-11-16(15-7-4-13(21)10-18(15)23)19-17(22)8-9-24-20(19)25;18-11-1-2-13(15(19)7-11)14-8-21-17-16(14)12(3-5-20-17)10-4-6-22-9-10;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-4-1-2-5(7(10)11)6(9)3-4;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 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1982.09 g/mol, XLogP of 21.64, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(4-chloro-2-fluorophenyl)boronic acid;3-(4-chloro-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(4-chloro-2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 159122197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).