About (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (PubChem CID 59113207) has the molecular formula C24H28FN5O2
and a molecular weight of 437.52 g/mol. Its IUPAC name is (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.
Molecular Properties
| Compound Name | (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one |
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| PubChem CID | 59113207 |
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| Molecular Formula | C24H28FN5O2 |
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| Molecular Weight | 437.52 g/mol |
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| Exact Mass | 437.22 |
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| IUPAC Name | (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one |
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| SMILES | CCc1ccc2c(c1)nc(CN1C(=O)/C(=N\OCCF)c3cccnc31)n2CCC(C)C |
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| InChI | InChI=1S/C24H28FN5O2/c1-4-17-7-8-20-19(14-17)27-21(29(20)12-9-16(2)3)15-30-23-18(6-5-11-26-23)22(24(30)31)28-32-13-10-25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3/b28-22- |
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| InChIKey | XHXRUGGQAIENLA-SLMZUGIISA-N |
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| XLogP | 4.28 |
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| TPSA | 72.61 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 | 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 | 437.52 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (CID 59113207) is (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is CCc1ccc2c(c1)nc(CN1C(=O)/C(=N\OCCF)c3cccnc31)n2CCC(C)C.
What is the InChIKey of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is XHXRUGGQAIENLA-SLMZUGIISA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-4-17-7-8-20-19(14-17)27-21(29(20)12-9-16(2)3)15-30-23-18(6-5-11-26-23)22(24(30)31)28-32-13-10-25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3/b28-22-.
What are the key properties of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 437.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 59113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).