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

C85H68B2ClIN8O14S6 — CID 161299125

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol (PubChem CID 161299125) has the molecular formula C85H68B2ClIN8O14S6 and a molecular weight of 1801.90 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
• PubChem CID: 161299125
• Molecular Formula: C85H68B2ClIN8O14S6
• Molecular Weight: 1801.90 g/mol
• Exact Mass: 1800.21
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccccc1O.OB(O)c1ccsc1.Oc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12
• InChI: InChI=1S/C24H18N2O3S2.C20H16N2O3S.C17H12N2OS.C14H10ClIN2O2S.C6H7BO3.C4H5BO2S/c1-16-6-8-18(9-7-16)31(28,29)26-14-21(20-4-2-3-5-22(20)27)23-19(10-12-25-24(23)26)17-11-13-30-15-17;1-14-8-10-15(11-9-14)26(24,25)22-13-18(16-5-2-3-7-19(16)23)17-6-4-12-21-20(17)22;20-15-4-2-1-3-13(15)14-9-19-17-16(14)12(5-7-18-17)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/h2-15,27H,1H3;2-13,23H,1H3;1-10,20H,(H,18,19);2-8H,1H3;1-4,8-10H;1-3,6-7H
• InChIKey: VHJHDYXIXJPXEM-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 346.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1801.90
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol (CID 161299125) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol.

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

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.OB(O)c1ccccc1O.OB(O)c1ccsc1.Oc1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.

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

The InChIKey is VHJHDYXIXJPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S2.C20H16N2O3S.C17H12N2OS.C14H10ClIN2O2S.C6H7BO3.C4H5BO2S/c1-16-6-8-18(9-7-16)31(28,29)26-14-21(20-4-2-3-5-22(20)27)23-19(10-12-25-24(23)26)17-11-13-30-15-17;1-14-8-10-15(11-9-14)26(24,25)22-13-18(16-5-2-3-7-19(16)23)17-6-4-12-21-20(17)22;20-15-4-2-1-3-13(15)14-9-19-17-16(14)12(5-7-18-17)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/h2-15,27H,1H3;2-13,23H,1H3;1-10,20H,(H,18,19);2-8H,1H3;1-4,8-10H;1-3,6-7H.

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol has a molecular weight of 1801.90 g/mol, XLogP of 16.64, 13 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;(2-hydroxyphenyl)boronic acid;2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenol;2-[1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-3-yl]phenol;thiophen-3-ylboronic acid;2-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol is sourced from PubChem (CID 161299125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).