About (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one
(3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one (PubChem CID 45273622) has the molecular formula C22H23N5O4S
and a molecular weight of 453.52 g/mol. Its IUPAC name is (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one.
Molecular Properties
| Compound Name | (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one |
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| PubChem CID | 45273622 |
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| Molecular Formula | C22H23N5O4S |
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| Molecular Weight | 453.52 g/mol |
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| Exact Mass | 453.15 |
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| IUPAC Name | (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one |
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| SMILES | C=CCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCS(C)(=O)=O)c2cnccc21 |
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| InChI | InChI=1S/C22H23N5O4S/c1-3-12-31-25-21-16-9-10-23-14-19(16)27(22(21)28)15-20-24-17-7-4-5-8-18(17)26(20)11-6-13-32(2,29)30/h3-5,7-10,14H,1,6,11-13,15H2,2H3/b25-21+ |
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| InChIKey | IJSVRSOWXQNXIW-NJNXFGOHSA-N |
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| XLogP | 2.32 |
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| TPSA | 106.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.52 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one?
The IUPAC name of (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one (CID 45273622) is (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one.
What is the SMILES notation for (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one?
The canonical SMILES for (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one is C=CCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCS(C)(=O)=O)c2cnccc21.
What is the InChIKey of (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one?
The InChIKey is IJSVRSOWXQNXIW-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-12-31-25-21-16-9-10-23-14-19(16)27(22(21)28)15-20-24-17-7-4-5-8-18(17)26(20)11-6-13-32(2,29)30/h3-5,7-10,14H,1,6,11-13,15H2,2H3/b25-21+.
What are the key properties of (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one?
(3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one has a molecular weight of 453.52 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-3-prop-2-enoxyiminopyrrolo[2,3-c]pyridin-2-one is sourced from PubChem (CID 45273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).