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

C93H83B2BrCl2N8O18S6 — CID 158380160

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

3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (PubChem CID 158380160) has the molecular formula C93H83B2BrCl2N8O18S6 and a molecular weight of 1965.56 g/mol. Its IUPAC name is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• PubChem CID: 158380160
• Molecular Formula: C93H83B2BrCl2N8O18S6
• Molecular Weight: 1965.56 g/mol
• Exact Mass: 1962.29
• IUPAC Name: 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid
• SMILES: COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C26H22N2O4S2.C22H19ClN2O4S.C19H16N2O2S.C14H10BrClN2O2S.C8H11BO4.C4H5BO2S/c1-17-4-7-20(8-5-17)34(29,30)28-15-23(22-9-6-19(31-2)14-24(22)32-3)25-21(10-12-27-26(25)28)18-11-13-33-16-18;1-14-4-7-16(8-5-14)30(26,27)25-13-18(21-19(23)10-11-24-22(21)25)17-9-6-15(28-2)12-20(17)29-3;1-22-13-3-4-15(17(9-13)23-2)16-10-21-19-18(16)14(5-7-20-19)12-6-8-24-11-12;1-9-2-4-10(5-3-9)21(19,20)18-8-11(15)13-12(16)6-7-17-14(13)18;1-12-6-3-4-7(9(10)11)8(5-6)13-2;6-5(7)4-1-2-8-3-4/h4-16H,1-3H3;4-13H,1-3H3;3-11H,1-2H3,(H,20,21);2-8H,1H3;3-5,10-11H,1-2H3;1-3,6-7H
• InChIKey: GVROURFTRCHBNM-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 339.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.56
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid (CID 158380160) is 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid.

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

The canonical SMILES for 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(-c4ccsc4)c23)c(OC)c1.COc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(Cl)c23)c(OC)c1.COc1ccc(B(O)O)c(OC)c1.Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

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

The InChIKey is GVROURFTRCHBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2.C22H19ClN2O4S.C19H16N2O2S.C14H10BrClN2O2S.C8H11BO4.C4H5BO2S/c1-17-4-7-20(8-5-17)34(29,30)28-15-23(22-9-6-19(31-2)14-24(22)32-3)25-21(10-12-27-26(25)28)18-11-13-33-16-18;1-14-4-7-16(8-5-14)30(26,27)25-13-18(21-19(23)10-11-24-22(21)25)17-9-6-15(28-2)12-20(17)29-3;1-22-13-3-4-15(17(9-13)23-2)16-10-21-19-18(16)14(5-7-20-19)12-6-8-24-11-12;1-9-2-4-10(5-3-9)21(19,20)18-8-11(15)13-12(16)6-7-17-14(13)18;1-12-6-3-4-7(9(10)11)8(5-6)13-2;6-5(7)4-1-2-8-3-4/h4-16H,1-3H3;4-13H,1-3H3;3-11H,1-2H3,(H,20,21);2-8H,1H3;3-5,10-11H,1-2H3;1-3,6-7H.

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

3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid has a molecular weight of 1965.56 g/mol, XLogP of 18.70, 21 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2,4-dimethoxyphenyl)boronic acid;3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine;3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid is sourced from PubChem (CID 158380160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).