About 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea
1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (PubChem CID 58004670) has the molecular formula C28H25N3O6
and a molecular weight of 499.52 g/mol. Its IUPAC name is 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.
Molecular Properties
| Compound Name | 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea |
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| PubChem CID | 58004670 |
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| Molecular Formula | C28H25N3O6 |
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| Molecular Weight | 499.52 g/mol |
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| Exact Mass | 499.17 |
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| IUPAC Name | 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea |
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| SMILES | CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(OC)cccc3OC)[nH]c3ccc(OC)cc13)O2 |
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| InChI | InChI=1S/C28H25N3O6/c1-29-28(33)30-15-8-11-21-19(12-15)27(32)24(37-21)14-18-17-13-16(34-2)9-10-20(17)31-26(18)25-22(35-3)6-5-7-23(25)36-4/h5-14,31H,1-4H3,(H2,29,30,33)/b24-14- |
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| InChIKey | WPHDRIRYXQLREK-OYKKKHCWSA-N |
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| XLogP | 5.23 |
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| TPSA | 110.91 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.52 |
| LogP ≤ 5 | 5.23 |
| 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-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The IUPAC name of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea (CID 58004670) is 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea.
What is the SMILES notation for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The canonical SMILES for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1c(-c3c(OC)cccc3OC)[nH]c3ccc(OC)cc13)O2.
What is the InChIKey of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
The InChIKey is WPHDRIRYXQLREK-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-29-28(33)30-15-8-11-21-19(12-15)27(32)24(37-21)14-18-17-13-16(34-2)9-10-20(17)31-26(18)25-22(35-3)6-5-7-23(25)36-4/h5-14,31H,1-4H3,(H2,29,30,33)/b24-14-.
What are the key properties of 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea?
1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea has a molecular weight of 499.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[2-(2,6-dimethoxyphenyl)-5-methoxy-1H-indol-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-methylurea is sourced from PubChem (CID 58004670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).