About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 46884158) has the molecular formula C28H23N3O5
and a molecular weight of 481.51 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
Molecular Properties
| Compound Name | (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one |
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| PubChem CID | 46884158 |
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| Molecular Formula | C28H23N3O5 |
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| Molecular Weight | 481.51 g/mol |
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| Exact Mass | 481.16 |
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| IUPAC Name | (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one |
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| SMILES | Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21 |
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| InChI | InChI=1S/C28H23N3O5/c1-30-16-19(15-23-26(33)25-21(32)3-2-4-22(25)36-23)24-20(9-10-29-27(24)30)17-5-7-18(8-6-17)28(34)31-11-13-35-14-12-31/h2-10,15-16,32H,11-14H2,1H3/b23-15- |
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| InChIKey | KZQWIVWSZFQHSK-HAHDFKILSA-N |
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| XLogP | 4.03 |
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| TPSA | 93.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.51 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 46884158) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCOCC4)cc3)ccnc21.
What is the InChIKey of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is KZQWIVWSZFQHSK-HAHDFKILSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-30-16-19(15-23-26(33)25-21(32)3-2-4-22(25)36-23)24-20(9-10-29-27(24)30)17-5-7-18(8-6-17)28(34)31-11-13-35-14-12-31/h2-10,15-16,32H,11-14H2,1H3/b23-15-.
What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 481.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 46884158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).