About (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide
(2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide (PubChem CID 10672041) has the molecular formula C27H20ClN3O3
and a molecular weight of 469.93 g/mol. Its IUPAC name is (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide.
Molecular Properties
| Compound Name | (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide |
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| PubChem CID | 10672041 |
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| Molecular Formula | C27H20ClN3O3 |
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| Molecular Weight | 469.93 g/mol |
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| Exact Mass | 469.12 |
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| IUPAC Name | (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide |
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| SMILES | COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C27H20ClN3O3/c1-30(19-11-13-21(34-2)14-12-19)25(32)16-24-26-22(15-17-5-3-4-6-23(17)29-26)27(33)31(24)20-9-7-18(28)8-10-20/h3-16H,1-2H3/b24-16+ |
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| InChIKey | MHBSCCHOLYAAGS-LFVJCYFKSA-N |
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| XLogP | 5.56 |
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| TPSA | 62.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 469.93 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide?
The IUPAC name of (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide (CID 10672041) is (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide is COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide?
The InChIKey is MHBSCCHOLYAAGS-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c1-30(19-11-13-21(34-2)14-12-19)25(32)16-24-26-22(15-17-5-3-4-6-23(17)29-26)27(33)31(24)20-9-7-18(28)8-10-20/h3-16H,1-2H3/b24-16+.
What are the key properties of (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide?
(2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide has a molecular weight of 469.93 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-chlorophenyl)-1-oxopyrrolo[3,4-b]quinolin-3-ylidene]-N-(4-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 10672041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).