About [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 137469275) has the molecular formula C38H28N2O4
and a molecular weight of 576.65 g/mol. Its IUPAC name is [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate.
Molecular Properties
| Compound Name | [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate |
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| PubChem CID | 137469275 |
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| Molecular Formula | C38H28N2O4 |
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| Molecular Weight | 576.65 g/mol |
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| Exact Mass | 576.20 |
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| IUPAC Name | [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate |
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| SMILES | Cc1ccccc1C/C(=N\OC(=O)c1ccccc1)C(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12 |
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| InChI | InChI=1S/C38H28N2O4/c1-26-12-8-9-17-30(26)24-34(39-44-38(43)29-15-6-3-7-16-29)37(42)33-25-40(35-19-11-10-18-32(33)35)31-22-20-28(21-23-31)36(41)27-13-4-2-5-14-27/h2-23,25H,24H2,1H3/b39-34+ |
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| InChIKey | KWMZGPQWRSUBAO-JQJRJOTLSA-N |
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| XLogP | 7.81 |
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| TPSA | 77.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.65 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate (CID 137469275) is [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate is Cc1ccccc1C/C(=N\OC(=O)c1ccccc1)C(=O)c1cn(-c2ccc(C(=O)c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
The InChIKey is KWMZGPQWRSUBAO-JQJRJOTLSA-N. The full InChI is InChI=1S/C38H28N2O4/c1-26-12-8-9-17-30(26)24-34(39-44-38(43)29-15-6-3-7-16-29)37(42)33-25-40(35-19-11-10-18-32(33)35)31-22-20-28(21-23-31)36(41)27-13-4-2-5-14-27/h2-23,25H,24H2,1H3/b39-34+.
What are the key properties of [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate?
[(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 576.65 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[1-(4-benzoylphenyl)indol-3-yl]-3-(2-methylphenyl)-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 137469275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).