About 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 118537388) has the molecular formula C34H29N5O4S
and a molecular weight of 603.70 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile.
Molecular Properties
| Compound Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile |
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| PubChem CID | 118537388 |
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| Molecular Formula | C34H29N5O4S |
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| Molecular Weight | 603.70 g/mol |
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| Exact Mass | 603.19 |
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| IUPAC Name | 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O |
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| InChI | InChI=1S/C34H29N5O4S/c35-23-26-21-25(10-13-31(26)38-16-4-7-33(38)40)29-14-15-36-34-30(29)22-32(39(34)44(41,42)28-5-2-1-3-6-28)24-8-11-27(12-9-24)37-17-19-43-20-18-37/h1-3,5-6,8-15,21-22H,4,7,16-20H2 |
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| InChIKey | DHPUMOIBVXOXED-UHFFFAOYSA-N |
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| XLogP | 5.44 |
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| TPSA | 108.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.70 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile (CID 118537388) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N1CCCC1=O.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is DHPUMOIBVXOXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4S/c35-23-26-21-25(10-13-31(26)38-16-4-7-33(38)40)29-14-15-36-34-30(29)22-32(39(34)44(41,42)28-5-2-1-3-6-28)24-8-11-27(12-9-24)37-17-19-43-20-18-37/h1-3,5-6,8-15,21-22H,4,7,16-20H2.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 603.70 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 118537388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).