About bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885766) has the molecular formula C38H34N6O6
and a molecular weight of 670.73 g/mol. Its IUPAC name is bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.
Molecular Properties
| Compound Name | bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate |
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| PubChem CID | 67885766 |
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| Molecular Formula | C38H34N6O6 |
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| Molecular Weight | 670.73 g/mol |
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| Exact Mass | 670.25 |
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| IUPAC Name | bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate |
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| SMILES | Cn1c2c(c3ccccc31)C(=O)C(Cc1cnc[nH]1)CC2OC(=O)/C=C\C(=O)OC1CC(Cc2cnc[nH]2)C(=O)c2c1n(C)c1ccccc21 |
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| InChI | InChI=1S/C38H34N6O6/c1-43-27-9-5-3-7-25(27)33-35(43)29(15-21(37(33)47)13-23-17-39-19-41-23)49-31(45)11-12-32(46)50-30-16-22(14-24-18-40-20-42-24)38(48)34-26-8-4-6-10-28(26)44(2)36(30)34/h3-12,17-22,29-30H,13-16H2,1-2H3,(H,39,41)(H,40,42)/b12-11- |
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| InChIKey | ZZVVAMJZQOCLSE-QXMHVHEDSA-N |
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| XLogP | 5.43 |
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| TPSA | 153.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 670.73 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (CID 67885766) is bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is Cn1c2c(c3ccccc31)C(=O)C(Cc1cnc[nH]1)CC2OC(=O)/C=C\C(=O)OC1CC(Cc2cnc[nH]2)C(=O)c2c1n(C)c1ccccc21.
What is the InChIKey of bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is ZZVVAMJZQOCLSE-QXMHVHEDSA-N. The full InChI is InChI=1S/C38H34N6O6/c1-43-27-9-5-3-7-25(27)33-35(43)29(15-21(37(33)47)13-23-17-39-19-41-23)49-31(45)11-12-32(46)50-30-16-22(14-24-18-40-20-42-24)38(48)34-26-8-4-6-10-28(26)44(2)36(30)34/h3-12,17-22,29-30H,13-16H2,1-2H3,(H,39,41)(H,40,42)/b12-11-.
What are the key properties of bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 670.73 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(1H-imidazol-5-ylmethyl)-9-methyl-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).