About [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 71003685) has the molecular formula C24H29N3O5
and a molecular weight of 439.51 g/mol. Its IUPAC name is [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
Molecular Properties
| Compound Name | [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
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| PubChem CID | 71003685 |
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| Molecular Formula | C24H29N3O5 |
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| Molecular Weight | 439.51 g/mol |
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| Exact Mass | 439.21 |
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| IUPAC Name | [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
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| SMILES | Cc1cc(C)c(/C=C2\C(=O)N(COC(=O)C(C)NC(=O)OC(C)(C)C)c3ccccc32)[nH]1 |
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| InChI | InChI=1S/C24H29N3O5/c1-14-11-15(2)25-19(14)12-18-17-9-7-8-10-20(17)27(21(18)28)13-31-22(29)16(3)26-23(30)32-24(4,5)6/h7-12,16,25H,13H2,1-6H3,(H,26,30)/b18-12- |
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| InChIKey | CPDSBJYROWYURM-PDGQHHTCSA-N |
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| XLogP | 3.93 |
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| TPSA | 100.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 439.51 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 71003685) is [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1cc(C)c(/C=C2\C(=O)N(COC(=O)C(C)NC(=O)OC(C)(C)C)c3ccccc32)[nH]1.
What is the InChIKey of [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CPDSBJYROWYURM-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-14-11-15(2)25-19(14)12-18-17-9-7-8-10-20(17)27(21(18)28)13-31-22(29)16(3)26-23(30)32-24(4,5)6/h7-12,16,25H,13H2,1-6H3,(H,26,30)/b18-12-.
What are the key properties of [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 439.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindol-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 71003685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).