About 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea
1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea (PubChem CID 69024399) has the molecular formula C25H20N4O4
and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea.
Molecular Properties
| Compound Name | 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea |
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| PubChem CID | 69024399 |
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| Molecular Formula | C25H20N4O4 |
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| Molecular Weight | 440.46 g/mol |
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| Exact Mass | 440.15 |
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| IUPAC Name | 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea |
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| SMILES | CNC(=O)Nc1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1 |
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| InChI | InChI=1S/C25H20N4O4/c1-26-25(32)28-16-8-6-14(7-9-16)17-10-11-27-24-21(17)15(13-29(24)2)12-20-23(31)22-18(30)4-3-5-19(22)33-20/h3-13,30H,1-2H3,(H2,26,28,32)/b20-12- |
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| InChIKey | RHWSQBPPOVIVMD-NDENLUEZSA-N |
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| XLogP | 4.31 |
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| TPSA | 105.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 440.46 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea (CID 69024399) is 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1.
What is the InChIKey of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
The InChIKey is RHWSQBPPOVIVMD-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-26-25(32)28-16-8-6-14(7-9-16)17-10-11-27-24-21(17)15(13-29(24)2)12-20-23(31)22-18(30)4-3-5-19(22)33-20/h3-13,30H,1-2H3,(H2,26,28,32)/b20-12-.
What are the key properties of 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea?
1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea has a molecular weight of 440.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]-3-methylurea is sourced from PubChem (CID 69024399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).