About 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile
1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile (PubChem CID 175711819) has the molecular formula C37H40ClN5O
and a molecular weight of 606.21 g/mol. Its IUPAC name is 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile.
Molecular Properties
| Compound Name | 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile |
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| PubChem CID | 175711819 |
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| Molecular Formula | C37H40ClN5O |
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| Molecular Weight | 606.21 g/mol |
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| Exact Mass | 605.29 |
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| IUPAC Name | 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile |
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| SMILES | CCCCc1nc(C2CCN(CCCCn3ccc4cc(C#N)ccc43)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C37H40ClN5O/c1-2-3-6-37-40-35(27-43(37)32-10-14-34(15-11-32)44-33-12-8-31(38)9-13-33)29-17-22-41(23-18-29)20-4-5-21-42-24-19-30-25-28(26-39)7-16-36(30)42/h7-16,19,24-25,27,29H,2-6,17-18,20-23H2,1H3 |
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| InChIKey | GJIKGRFOBVXGFQ-UHFFFAOYSA-N |
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| XLogP | 9.15 |
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| TPSA | 59.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.21 |
| LogP ≤ 5 | 9.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The IUPAC name of 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile (CID 175711819) is 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The canonical SMILES for 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile is CCCCc1nc(C2CCN(CCCCn3ccc4cc(C#N)ccc43)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
The InChIKey is GJIKGRFOBVXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O/c1-2-3-6-37-40-35(27-43(37)32-10-14-34(15-11-32)44-33-12-8-31(38)9-13-33)29-17-22-41(23-18-29)20-4-5-21-42-24-19-30-25-28(26-39)7-16-36(30)42/h7-16,19,24-25,27,29H,2-6,17-18,20-23H2,1H3.
What are the key properties of 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile?
1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile has a molecular weight of 606.21 g/mol, XLogP of 9.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]indole-5-carbonitrile is sourced from PubChem (CID 175711819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).