About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile (PubChem CID 118537688) has the molecular formula C35H32N4O5S
and a molecular weight of 620.73 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile |
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| PubChem CID | 118537688 |
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| Molecular Formula | C35H32N4O5S |
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| Molecular Weight | 620.73 g/mol |
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| Exact Mass | 620.21 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCCOC1 |
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| InChI | InChI=1S/C35H32N4O5S/c36-23-27-21-26(10-13-34(27)44-29-5-4-18-43-24-29)31-14-15-37-35-32(31)22-33(39(35)45(40,41)30-6-2-1-3-7-30)25-8-11-28(12-9-25)38-16-19-42-20-17-38/h1-3,6-15,21-22,29H,4-5,16-20,24H2 |
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| InChIKey | QRKKRPPQMVVVLH-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.73 |
| LogP ≤ 5 | 5.87 |
| 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-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile (CID 118537688) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCCOC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
The InChIKey is QRKKRPPQMVVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5S/c36-23-27-21-26(10-13-34(27)44-29-5-4-18-43-24-29)31-14-15-37-35-32(31)22-33(39(35)45(40,41)30-6-2-1-3-7-30)25-8-11-28(12-9-25)38-16-19-42-20-17-38/h1-3,6-15,21-22,29H,4-5,16-20,24H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile has a molecular weight of 620.73 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-3-yloxy)benzonitrile is sourced from PubChem (CID 118537688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).