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

C39H33Cl2IN6O4S — CID 159538608

About 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-(4-chloro-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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide (PubChem CID 159538608) has the molecular formula C39H33Cl2IN6O4S and a molecular weight of 879.61 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-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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
• PubChem CID: 159538608
• Molecular Formula: C39H33Cl2IN6O4S
• Molecular Weight: 879.61 g/mol
• Exact Mass: 878.07
• IUPAC Name: 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(-c2cnc3[nH]ccc3c2Cl)c1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)c(-c4cccc(C(=O)N(C)C)c4)cnc32)cc1
• InChI: InChI=1S/C23H19ClIN3O3S.C16H14ClN3O/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;1-20(2)16(21)11-5-3-4-10(8-11)13-9-19-15-12(14(13)17)6-7-18-15/h4-13H,1-3H3;3-9H,1-2H3,(H,18,19)
• InChIKey: MDXIGYSOEWVHHM-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 121.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.61
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide (CID 159538608) is 3-[4-chloro-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;3-(4-chloro-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-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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cnc3[nH]ccc3c2Cl)c1.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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide?

The InChIKey is MDXIGYSOEWVHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClIN3O3S.C16H14ClN3O/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;1-20(2)16(21)11-5-3-4-10(8-11)13-9-19-15-12(14(13)17)6-7-18-15/h4-13H,1-3H3;3-9H,1-2H3,(H,18,19).

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-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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide has a molecular weight of 879.61 g/mol, XLogP of 8.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 159538608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).