About (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one
(2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (PubChem CID 139422606) has the molecular formula C30H22N4O4+2
and a molecular weight of 502.53 g/mol. Its IUPAC name is (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.
Molecular Properties
| Compound Name | (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one |
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| PubChem CID | 139422606 |
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| Molecular Formula | C30H22N4O4+2 |
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| Molecular Weight | 502.53 g/mol |
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| Exact Mass | 502.16 |
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| IUPAC Name | (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one |
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| SMILES | C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1 |
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| InChI | InChI=1S/C30H22N4O4/c1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20/h3-18H,1-2H3/q+2/b26-25+ |
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| InChIKey | XDZBAFMMWYWFSA-OCEACIFDSA-N |
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| XLogP | 2.93 |
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| TPSA | 82.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 502.53 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_E(44)', '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)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The IUPAC name of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one (CID 139422606) is (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one.
What is the SMILES notation for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The canonical SMILES for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
The InChIKey is XDZBAFMMWYWFSA-OCEACIFDSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-31-15-11-19(12-16-31)29(37)33-23-9-5-3-7-21(23)27(35)25(33)26-28(36)22-8-4-6-10-24(22)34(26)30(38)20-13-17-32(2)18-14-20/h3-18H,1-2H3/q+2/b26-25+.
What are the key properties of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one?
(2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one has a molecular weight of 502.53 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3-oxoindol-2-ylidene]indol-3-one is sourced from PubChem (CID 139422606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).