About (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
(2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one (PubChem CID 153424373) has the molecular formula C28H12Br4N4O4
and a molecular weight of 788.04 g/mol. Its IUPAC name is (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one.
Molecular Properties
| Compound Name | (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one |
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| PubChem CID | 153424373 |
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| Molecular Formula | C28H12Br4N4O4 |
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| Molecular Weight | 788.04 g/mol |
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| Exact Mass | 783.76 |
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| IUPAC Name | (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one |
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| SMILES | O=C1/C(=C2/C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2c(Br)cc(Br)cc21 |
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| InChI | InChI=1S/C28H12Br4N4O4/c29-13-9-15-21(17(31)11-13)35(27(39)19-5-1-3-7-33-19)23(25(15)37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20/h1-12H/b24-23+ |
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| InChIKey | ZOYBBLALUCRJDI-WCWDXBQESA-N |
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| XLogP | 7.12 |
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| TPSA | 100.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 788.04 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The IUPAC name of (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one (CID 153424373) is (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one.
What is the SMILES notation for (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The canonical SMILES for (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one is O=C1/C(=C2/C(=O)c3cc(Br)cc(Br)c3N2C(=O)c2ccccn2)N(C(=O)c2ccccn2)c2c(Br)cc(Br)cc21.
What is the InChIKey of (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
The InChIKey is ZOYBBLALUCRJDI-WCWDXBQESA-N. The full InChI is InChI=1S/C28H12Br4N4O4/c29-13-9-15-21(17(31)11-13)35(27(39)19-5-1-3-7-33-19)23(25(15)37)24-26(38)16-10-14(30)12-18(32)22(16)36(24)28(40)20-6-2-4-8-34-20/h1-12H/b24-23+.
What are the key properties of (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one?
(2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one has a molecular weight of 788.04 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,7-dibromo-2-[5,7-dibromo-3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one is sourced from PubChem (CID 153424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).