3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

C46H39Cl2IN6O5S — CID 158712265

About 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide

3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (PubChem CID 158712265) has the molecular formula C46H39Cl2IN6O5S and a molecular weight of 985.73 g/mol. Its IUPAC name is 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• PubChem CID: 158712265
• Molecular Formula: C46H39Cl2IN6O5S
• Molecular Weight: 985.73 g/mol
• Exact Mass: 984.11
• IUPAC Name: 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
• SMILES: COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)c(Cl)c12.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)c(-c4cccc(C(=O)N(C)C)c4)cnc32)cc1
• InChI: InChI=1S/C23H19ClIN3O3S.C23H20ClN3O2/c1-14-7-9-17(10-8-14)32(30,31)28-13-19(25)20-21(24)18(12-26-22(20)28)15-5-4-6-16(11-15)23(29)27(2)3;1-27(2)23(28)15-8-6-7-14(11-15)17-12-25-22-20(21(17)24)18(13-26-22)16-9-4-5-10-19(16)29-3/h4-13H,1-3H3;4-13H,1-3H3,(H,25,26)
• InChIKey: IIWKDGHFIPPNSO-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 130.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.73
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide (CID 158712265) is 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is COc1ccccc1-c1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3)c(Cl)c12.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)c(-c4cccc(C(=O)N(C)C)c4)cnc32)cc1.

What is the InChIKey of 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

The InChIKey is IIWKDGHFIPPNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClIN3O3S.C23H20ClN3O2/c1-14-7-9-17(10-8-14)32(30,31)28-13-19(25)20-21(24)18(12-26-22(20)28)15-5-4-6-16(11-15)23(29)27(2)3;1-27(2)23(28)15-8-6-7-14(11-15)17-12-25-22-20(21(17)24)18(13-26-22)16-9-4-5-10-19(16)29-3/h4-13H,1-3H3;4-13H,1-3H3,(H,25,26).

What are the key properties of 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide?

3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide has a molecular weight of 985.73 g/mol, XLogP of 10.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-[4-chloro-3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 158712265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).