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

C89H63B2Cl2F12IN8O10S6 — CID 158410697

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158410697) has the molecular formula C89H63B2Cl2F12IN8O10S6 and a molecular weight of 2044.34 g/mol. Its IUPAC name is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

• Compound Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid
• PubChem CID: 158410697
• Molecular Formula: C89H63B2Cl2F12IN8O10S6
• Molecular Weight: 2044.34 g/mol
• Exact Mass: 2042.14
• IUPAC Name: 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(F)(F)F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(F)(F)F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.FC(F)(F)c1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccccc1C(F)(F)F.OB(O)c1ccsc1
• InChI: InChI=1S/C25H17F3N2O2S2.C21H14ClF3N2O2S.C18H11F3N2S.C14H10ClIN2O2S.C7H6BF3O2.C4H5BO2S/c1-16-6-8-18(9-7-16)34(31,32)30-14-21(20-4-2-3-5-22(20)25(26,27)28)23-19(10-12-29-24(23)30)17-11-13-33-15-17;1-13-6-8-14(9-7-13)30(28,29)27-12-16(19-18(22)10-11-26-20(19)27)15-4-2-3-5-17(15)21(23,24)25;19-18(20,21)15-4-2-1-3-13(15)14-9-23-17-16(14)12(5-7-22-17)11-6-8-24-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;9-7(10,11)5-3-1-2-4-6(5)8(12)13;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-10H,(H,22,23);2-8H,1H3;1-4,12-13H;1-3,6-7H
• InChIKey: GZGTUNGGYCJQNO-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 265.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.34
LogP ≤ 5	22.55
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-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid?

The IUPAC name of 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid (CID 158410697) is 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid.

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

The canonical SMILES for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(F)(F)F)c3c(-c4ccsc4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3C(F)(F)F)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)ccnc32)cc1.FC(F)(F)c1ccccc1-c1c[nH]c2nccc(-c3ccsc3)c12.OB(O)c1ccccc1C(F)(F)F.OB(O)c1ccsc1.

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

The InChIKey is GZGTUNGGYCJQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O2S2.C21H14ClF3N2O2S.C18H11F3N2S.C14H10ClIN2O2S.C7H6BF3O2.C4H5BO2S/c1-16-6-8-18(9-7-16)34(31,32)30-14-21(20-4-2-3-5-22(20)25(26,27)28)23-19(10-12-29-24(23)30)17-11-13-33-15-17;1-13-6-8-14(9-7-13)30(28,29)27-12-16(19-18(22)10-11-26-20(19)27)15-4-2-3-5-17(15)21(23,24)25;19-18(20,21)15-4-2-1-3-13(15)14-9-23-17-16(14)12(5-7-22-17)11-6-8-24-10-11;1-9-2-4-10(5-3-9)21(19,20)18-8-12(16)13-11(15)6-7-17-14(13)18;9-7(10,11)5-3-1-2-4-6(5)8(12)13;6-5(7)4-1-2-8-3-4/h2-15H,1H3;2-12H,1H3;1-10H,(H,22,23);2-8H,1H3;1-4,12-13H;1-3,6-7H.

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

4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 2044.34 g/mol, XLogP of 22.55, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;4-chloro-1-(4-methylphenyl)sulfonyl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine;thiophen-3-ylboronic acid;4-thiophen-3-yl-3-[2-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158410697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).