About 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118022793) has the molecular formula C28H26ClN5O3
and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
Molecular Properties
| Compound Name | 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| PubChem CID | 118022793 |
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| Molecular Formula | C28H26ClN5O3 |
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| Molecular Weight | 516.00 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| SMILES | COCCOc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1 |
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| InChI | InChI=1S/C28H26ClN5O3/c1-36-14-15-37-24-7-5-22(6-8-24)34-26-10-12-31-18-27(26)33(28(34)35)19-23-17-20-16-21(29)4-9-25(20)32(23)13-3-2-11-30/h4-10,12,16-18H,2-3,13-15,19H2,1H3 |
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| InChIKey | VDJBSQMKIPWUDB-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 87.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.00 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118022793) is 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is COCCOc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.
What is the InChIKey of 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The InChIKey is VDJBSQMKIPWUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-36-14-15-37-24-7-5-22(6-8-24)34-26-10-12-31-18-27(26)33(28(34)35)19-23-17-20-16-21(29)4-9-25(20)32(23)13-3-2-11-30/h4-10,12,16-18H,2-3,13-15,19H2,1H3.
What are the key properties of 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 516.00 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[[1-[4-(2-methoxyethoxy)phenyl]-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118022793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).