About 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537530) has the molecular formula C31H31N5O4
and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
Molecular Properties
| Compound Name | 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| PubChem CID | 118537530 |
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| Molecular Formula | C31H31N5O4 |
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| Molecular Weight | 537.62 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile |
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| SMILES | N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1 |
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| InChI | InChI=1S/C31H31N5O4/c32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34) |
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| InChIKey | VOPOLSPZVRKLLA-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 114.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.62 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537530) is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is VOPOLSPZVRKLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34).
What are the key properties of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 537.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).