About 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile
1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile (PubChem CID 152993687) has the molecular formula C32H28N4O
and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile.
Molecular Properties
| Compound Name | 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile |
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| PubChem CID | 152993687 |
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| Molecular Formula | C32H28N4O |
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| Molecular Weight | 484.60 g/mol |
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| Exact Mass | 484.23 |
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| IUPAC Name | 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile |
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| SMILES | N#Cc1cccc2c1nc(-c1ccc(-c3ccc4c(c3)C=CC4)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1 |
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| InChI | InChI=1S/C32H28N4O/c33-18-28-5-2-6-29-30(28)34-31(36(29)20-21-15-16-35(19-21)32(37)25-12-13-25)24-10-7-23(8-11-24)27-14-9-22-3-1-4-26(22)17-27/h1-2,4-11,14,17,21,25H,3,12-13,15-16,19-20H2/t21-/m1/s1 |
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| InChIKey | UWTYLYIBIJBXSV-OAQYLSRUSA-N |
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| XLogP | 6.07 |
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| TPSA | 61.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.60 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile (CID 152993687) is 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(-c1ccc(-c3ccc4c(c3)C=CC4)cc1)n2C[C@@H]1CCN(C(=O)C2CC2)C1.
What is the InChIKey of 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile?
The InChIKey is UWTYLYIBIJBXSV-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H28N4O/c33-18-28-5-2-6-29-30(28)34-31(36(29)20-21-15-16-35(19-21)32(37)25-12-13-25)24-10-7-23(8-11-24)27-14-9-22-3-1-4-26(22)17-27/h1-2,4-11,14,17,21,25H,3,12-13,15-16,19-20H2/t21-/m1/s1.
What are the key properties of 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile?
1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile has a molecular weight of 484.60 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(1H-inden-5-yl)phenyl]benzimidazole-4-carbonitrile is sourced from PubChem (CID 152993687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).