About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile (PubChem CID 118537358) 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-[(3-methyloxetan-3-yl)methoxy]benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile |
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| PubChem CID | 118537358 |
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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-[(3-methyloxetan-3-yl)methoxy]benzonitrile |
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| SMILES | CC1(COc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)COC1 |
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| InChI | InChI=1S/C35H32N4O5S/c1-35(22-43-23-35)24-44-33-12-9-26(19-27(33)21-36)30-13-14-37-34-31(30)20-32(39(34)45(40,41)29-5-3-2-4-6-29)25-7-10-28(11-8-25)38-15-17-42-18-16-38/h2-14,19-20H,15-18,22-24H2,1H3 |
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| InChIKey | GSPRUJYCLDHTTL-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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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 | 8 |
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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 | 5.73 |
| 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-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile (CID 118537358) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile is CC1(COc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)COC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
The InChIKey is GSPRUJYCLDHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5S/c1-35(22-43-23-35)24-44-33-12-9-26(19-27(33)21-36)30-13-14-37-34-31(30)20-32(39(34)45(40,41)29-5-3-2-4-6-29)25-7-10-28(11-8-25)38-15-17-42-18-16-38/h2-14,19-20H,15-18,22-24H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3-methyloxetan-3-yl)methoxy]benzonitrile has a molecular weight of 620.73 g/mol, XLogP of 5.73, 8 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-[(3-methyloxetan-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 118537358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).