About 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537711) has the molecular formula C36H34N4O5S
and a molecular weight of 634.76 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537711 |
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| Molecular Formula | C36H34N4O5S |
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| Molecular Weight | 634.76 g/mol |
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| Exact Mass | 634.22 |
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| IUPAC Name | 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc32)cc1 |
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| InChI | InChI=1S/C36H34N4O5S/c1-25-2-9-31(10-3-25)46(41,42)40-34(26-4-7-29(8-5-26)39-16-20-44-21-17-39)23-33-32(12-15-38-36(33)40)27-6-11-35(28(22-27)24-37)45-30-13-18-43-19-14-30/h2-12,15,22-23,30H,13-14,16-21H2,1H3 |
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| InChIKey | GHYVNOQJODAYKV-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 106.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.76 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537711) is 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCOCC4)cc3)cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc32)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GHYVNOQJODAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-25-2-9-31(10-3-25)46(41,42)40-34(26-4-7-29(8-5-26)39-16-20-44-21-17-39)23-33-32(12-15-38-36(33)40)27-6-11-35(28(22-27)24-37)45-30-13-18-43-19-14-30/h2-12,15,22-23,30H,13-14,16-21H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 634.76 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonyl-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).