About (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide
(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide (PubChem CID 162310457) has the molecular formula C29H19IN4O4
and a molecular weight of 614.40 g/mol. Its IUPAC name is (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide.
Molecular Properties
| Compound Name | (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide |
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| PubChem CID | 162310457 |
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| Molecular Formula | C29H19IN4O4 |
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| Molecular Weight | 614.40 g/mol |
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| Exact Mass | 614.05 |
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| IUPAC Name | (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide |
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| SMILES | C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1.[I-] |
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| InChI | InChI=1S/C29H19N4O4.HI/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18;/h2-17H,1H3;1H/q+1;/p-1/b25-24+; |
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| InChIKey | IQGPVQRREZLNOC-QREUMGABSA-M |
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| XLogP | 0.51 |
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| TPSA | 91.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 614.40 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide?
The IUPAC name of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide (CID 162310457) is (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide.
What is the SMILES notation for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide?
The canonical SMILES for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3ccncc3)C(=O)c3ccccc32)cc1.[I-].
What is the InChIKey of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide?
The InChIKey is IQGPVQRREZLNOC-QREUMGABSA-M. The full InChI is InChI=1S/C29H19N4O4.HI/c1-31-16-12-19(13-17-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)24-26(34)20-6-2-4-8-22(20)32(24)28(36)18-10-14-30-15-11-18;/h2-17H,1H3;1H/q+1;/p-1/b25-24+;.
What are the key properties of (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide?
(2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide has a molecular weight of 614.40 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]-1-(pyridine-4-carbonyl)indol-3-one iodide is sourced from PubChem (CID 162310457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).