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

C85H63B2Cl2F4IN8O10S6 — CID 161207848

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

4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 161207848) has the molecular formula C85H63B2Cl2F4IN8O10S6 and a molecular weight of 1844.31 g/mol. Its IUPAC name is 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 161207848
• Molecular Formula: C85H63B2Cl2F4IN8O10S6
• Molecular Weight: 1844.31 g/mol
• Exact Mass: 1842.15
• IUPAC Name: 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccccc1F.OB(O)c1ccsc1
• InChI: InChI=1S/C24H17FN2O2S2.C20H14ClFN2O2S.C17H11FN2S.C14H10ClIN2O2S.C6H6BFO2.C4H5BO2S/c1-16-6-8-18(9-7-16)31(28,29)27-14-21(20-4-2-3-5-22(20)25)23-19(10-12-26-24(23)27)17-11-13-30-15-17;1-13-6-8-14(9-7-13)27(25,26)24-12-16(15-4-2-3-5-18(15)22)19-17(21)10-11-23-20(19)24;18-15-4-2-1-3-13(15)14-9-20-17-16(14)12(5-7-19-17)11-6-8-21-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-6-4-2-1-3-5(6)7(9)10;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-10H,(H,19,20);2-8H,1H3;1-4,9-10H;1-3,6-7H
• InChIKey: UVVORGJSCSGUFD-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 265.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.31
LogP ≤ 5	19.03
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-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 161207848) is 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

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

The canonical SMILES for 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.Fc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccccc1F.OB(O)c1ccsc1.

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

The InChIKey is UVVORGJSCSGUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O2S2.C20H14ClFN2O2S.C17H11FN2S.C14H10ClIN2O2S.C6H6BFO2.C4H5BO2S/c1-16-6-8-18(9-7-16)31(28,29)27-14-21(20-4-2-3-5-22(20)25)23-19(10-12-26-24(23)27)17-11-13-30-15-17;1-13-6-8-14(9-7-13)27(25,26)24-12-16(15-4-2-3-5-18(15)22)19-17(21)10-11-23-20(19)24;18-15-4-2-1-3-13(15)14-9-20-17-16(14)12(5-7-19-17)11-6-8-21-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;8-6-4-2-1-3-5(6)7(9)10;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-10H,(H,19,20);2-8H,1H3;1-4,9-10H;1-3,6-7H.

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

4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1844.31 g/mol, XLogP of 19.03, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2-fluorophenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 161207848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).