About (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one
(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one (PubChem CID 122182259) has the molecular formula C26H23N3O3
and a molecular weight of 425.49 g/mol. Its IUPAC name is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one |
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| PubChem CID | 122182259 |
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| Molecular Formula | C26H23N3O3 |
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| Molecular Weight | 425.49 g/mol |
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| Exact Mass | 425.17 |
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| IUPAC Name | (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one |
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| SMILES | CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 |
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| InChI | InChI=1S/C26H23N3O3/c1-27(2)21-14-10-19(11-15-21)6-5-8-24-23-7-3-4-9-25(23)28(26(24)30)18-20-12-16-22(17-13-20)29(31)32/h3-17H,18H2,1-2H3/b6-5+,24-8- |
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| InChIKey | OUXIPDVFJSFWQE-KXRKQJTLSA-N |
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| XLogP | 5.30 |
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| TPSA | 66.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 425.49 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one?
The IUPAC name of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one (CID 122182259) is (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one?
The canonical SMILES for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one is CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one?
The InChIKey is OUXIPDVFJSFWQE-KXRKQJTLSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-27(2)21-14-10-19(11-15-21)6-5-8-24-23-7-3-4-9-25(23)28(26(24)30)18-20-12-16-22(17-13-20)29(31)32/h3-17H,18H2,1-2H3/b6-5+,24-8-.
What are the key properties of (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one?
(3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one has a molecular weight of 425.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-[(4-nitrophenyl)methyl]indol-2-one is sourced from PubChem (CID 122182259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).