About 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216030) has the molecular formula C35H36ClN5O
and a molecular weight of 578.16 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| PubChem CID | 163216030 |
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| Molecular Formula | C35H36ClN5O |
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| Molecular Weight | 578.16 g/mol |
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| Exact Mass | 577.26 |
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| IUPAC Name | 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| SMILES | CCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3 |
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| InChIKey | UNGCJSVLAMOZAY-UHFFFAOYSA-N |
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| XLogP | 8.44 |
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| TPSA | 69.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.16 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216030) is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is UNGCJSVLAMOZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3.
What are the key properties of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 578.16 g/mol, XLogP of 8.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-ethylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).