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 |
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| PubChem CID | 89332334 |
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| Molecular Formula | C30H24N4O5S |
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| Molecular Weight | 552.61 g/mol |
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| Exact Mass | 552.15 |
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| IUPAC Name | 5-[3-(2-hydroxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-2-isocyanato-N,N-dimethylbenzamide |
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| SMILES | Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3O)c3cc(-c4ccc(N=C=O)c(C(=O)N(C)C)c4)cnc32)cc1 |
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| 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 |
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| InChIKey | YXZIEPYJRFEJSZ-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 121.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).