4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid

C93H83B2Cl2IN8O18S6 — CID 158925263

About 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid

4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid (PubChem CID 158925263) has the molecular formula C93H83B2Cl2IN8O18S6 and a molecular weight of 2012.56 g/mol. Its IUPAC name is 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid
• PubChem CID: 158925263
• Molecular Formula: C93H83B2Cl2IN8O18S6
• Molecular Weight: 2012.56 g/mol
• Exact Mass: 2010.28
• IUPAC Name: 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid
• SMILES: COc1cc(CO)ccc1B(O)O.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.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1
• InChI: InChI=1S/C26H22N2O4S2.C22H19ClN2O4S.C19H16N2O2S.C14H10ClIN2O2S.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)18-8-12(16)13-11(15)6-7-17-14(13)18;1-13-8-4-6(5-10)2-3-7(8)9(11)12;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;2-4,10-12H,5H2,1H3;1-3,6-7H
• InChIKey: JIJAJBZORXLXAY-UHFFFAOYSA-N
• XLogP: 18.02
• TPSA: 350.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2012.56
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid?

The IUPAC name of 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid (CID 158925263) is 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid.

What is the SMILES notation for 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid?

The canonical SMILES for 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid is COc1cc(CO)ccc1B(O)O.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.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccsc1.

What is the InChIKey of 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid?

The InChIKey is JIJAJBZORXLXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2.C22H19ClN2O4S.C19H16N2O2S.C14H10ClIN2O2S.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)18-8-12(16)13-11(15)6-7-17-14(13)18;1-13-8-4-6(5-10)2-3-7(8)9(11)12;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;2-4,10-12H,5H2,1H3;1-3,6-7H.

What are the key properties of 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid?

4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid has a molecular weight of 2012.56 g/mol, XLogP of 18.02, 21 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(2,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;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;[4-(hydroxymethyl)-2-methoxyphenyl]boronic acid;thiophen-3-ylboronic acid is sourced from PubChem (CID 158925263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).