5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide

C30H24N4O5S — CID 89332334

About 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide

5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide (PubChem CID 89332334) has the molecular formula C30H24N4O5S and a molecular weight of 552.61 g/mol. Its IUPAC name is 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide
• PubChem CID: 89332334
• Molecular Formula: C30H24N4O5S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.15
• IUPAC Name: 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3cc(-c4ccc(N=C=O)c(C(=O)N(C)C)c4)cnc32)cc1
• InChI: InChI=1S/C30H24N4O5S/c1-19-8-11-22(12-9-19)40(38,39)34-17-26(23-6-4-5-7-28(23)36)24-15-21(16-31-29(24)34)20-10-13-27(32-18-35)25(14-20)30(37)33(2)3/h4-17,36H,1-3H3
• InChIKey: YXZIEPYJRFEJSZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 121.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide (CID 89332334) is 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide.

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

The canonical SMILES for 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3cc(-c4ccc(N=C=O)c(C(=O)N(C)C)c4)cnc32)cc1.

What is the InChIKey of 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide?

The InChIKey is YXZIEPYJRFEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O5S/c1-19-8-11-22(12-9-19)40(38,39)34-17-26(23-6-4-5-7-28(23)36)24-15-21(16-31-29(24)34)20-10-13-27(32-18-35)25(14-20)30(37)33(2)3/h4-17,36H,1-3H3.

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

5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide has a molecular weight of 552.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide is sourced from PubChem (CID 89332334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).