About 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (PubChem CID 118023792) has the molecular formula C26H22ClN5O3S
and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile.
Molecular Properties
| Compound Name | 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| PubChem CID | 118023792 |
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| Molecular Formula | C26H22ClN5O3S |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.11 |
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| IUPAC Name | 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile |
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| SMILES | CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1 |
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| InChI | InChI=1S/C26H22ClN5O3S/c1-36(34,35)22-7-5-20(6-8-22)32-24-10-12-29-16-25(24)31(26(32)33)17-21-15-18-14-19(27)4-9-23(18)30(21)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3 |
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| InChIKey | KUOYCOBLIGDUFP-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 102.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.01 |
| LogP ≤ 5 | 4.55 |
| 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-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile (CID 118023792) is 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1.
What is the InChIKey of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
The InChIKey is KUOYCOBLIGDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-36(34,35)22-7-5-20(6-8-22)32-24-10-12-29-16-25(24)31(26(32)33)17-21-15-18-14-19(27)4-9-23(18)30(21)13-3-2-11-28/h4-10,12,14-16H,2-3,13,17H2,1H3.
What are the key properties of 4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile?
4-[5-chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile has a molecular weight of 520.01 g/mol, XLogP of 4.55, 7 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-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile is sourced from PubChem (CID 118023792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).