About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59803872) has the molecular formula C24H18FN5O2
and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine |
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| PubChem CID | 59803872 |
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| Molecular Formula | C24H18FN5O2 |
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| Molecular Weight | 427.44 g/mol |
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| Exact Mass | 427.14 |
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| IUPAC Name | 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine |
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| SMILES | [C-]#[N+]c1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1 |
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| InChI | InChI=1S/C24H18FN5O2/c1-26-16-9-17-15(11-27-24(17)28-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-29-19-5-3-4-6-20(19)30-23/h3-6,8-12H,7,13H2,2H3,(H,27,28)(H,29,30) |
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| InChIKey | MIICHJFZIXJVKZ-UHFFFAOYSA-N |
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| XLogP | 5.31 |
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| TPSA | 80.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 427.44 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 59803872) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is [C-]#[N+]c1cnc2[nH]cc(Cc3cc(OC)c(OCc4nc5ccccc5[nH]4)cc3F)c2c1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MIICHJFZIXJVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2/c1-26-16-9-17-15(11-27-24(17)28-12-16)7-14-8-21(31-2)22(10-18(14)25)32-13-23-29-19-5-3-4-6-20(19)30-23/h3-6,8-12H,7,13H2,2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59803872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).