4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide

C31H28N4O5S — CID 68693698

About 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide

4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide (PubChem CID 68693698) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide
• PubChem CID: 68693698
• Molecular Formula: C31H28N4O5S
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.18
• IUPAC Name: 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide
• SMILES: COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C(N)=O)c(C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C31H28N4O5S/c1-19-9-12-22(13-10-19)41(38,39)35-18-27(23-7-5-6-8-28(23)40-4)25-16-21(17-33-30(25)35)20-11-14-24(29(32)36)26(15-20)31(37)34(2)3/h5-18H,1-4H3,(H2,32,36)
• InChIKey: UZBWLNVUGLQQIP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 124.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide?

The IUPAC name of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide (CID 68693698) is 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide?

The canonical SMILES for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide is COc1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(C(N)=O)c(C(=O)N(C)C)c3)cc12.

What is the InChIKey of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide?

The InChIKey is UZBWLNVUGLQQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-19-9-12-22(13-10-19)41(38,39)35-18-27(23-7-5-6-8-28(23)40-4)25-16-21(17-33-30(25)35)20-11-14-24(29(32)36)26(15-20)31(37)34(2)3/h5-18H,1-4H3,(H2,32,36).

What are the key properties of 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide?

4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide has a molecular weight of 568.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 68693698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).