About (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 23517119) has the molecular formula C27H27N5O5S
and a molecular weight of 533.61 g/mol. Its IUPAC name is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one.
Molecular Properties
| Compound Name | (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one |
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| PubChem CID | 23517119 |
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| Molecular Formula | C27H27N5O5S |
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| Molecular Weight | 533.61 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one |
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| SMILES | CS(=O)(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCCCO)c3ncccc32)cc1 |
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| InChI | InChI=1S/C27H27N5O5S/c1-38(35,36)20-12-10-19(11-13-20)18-37-30-25-21-7-6-14-28-26(21)32(27(25)34)17-24-29-22-8-2-3-9-23(22)31(24)15-4-5-16-33/h2-3,6-14,33H,4-5,15-18H2,1H3/b30-25+ |
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| InChIKey | YWNGPNMPFNASKR-QCWLDUFUSA-N |
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| XLogP | 3.08 |
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| TPSA | 126.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.61 |
| LogP ≤ 5 | 3.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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 (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one (CID 23517119) is (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one is CS(=O)(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCCCO)c3ncccc32)cc1.
What is the InChIKey of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is YWNGPNMPFNASKR-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H27N5O5S/c1-38(35,36)20-12-10-19(11-13-20)18-37-30-25-21-7-6-14-28-26(21)32(27(25)34)17-24-29-22-8-2-3-9-23(22)31(24)15-4-5-16-33/h2-3,6-14,33H,4-5,15-18H2,1H3/b30-25+.
What are the key properties of (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one?
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 533.61 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 23517119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).