About 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163216018) has the molecular formula C36H38ClN5O
and a molecular weight of 592.19 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| PubChem CID | 163216018 |
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| Molecular Formula | C36H38ClN5O |
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| Molecular Weight | 592.19 g/mol |
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| Exact Mass | 591.28 |
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| IUPAC Name | 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile |
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| SMILES | CCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C36H38ClN5O/c1-2-5-36-40-35(25-42(36)30-10-14-32(15-11-30)43-31-12-8-29(37)9-13-31)27-17-20-41(21-18-27)19-4-3-6-28-24-39-34-16-7-26(23-38)22-33(28)34/h7-16,22,24-25,27,39H,2-6,17-21H2,1H3 |
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| InChIKey | ZXSMPMBRIFHYNK-UHFFFAOYSA-N |
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| XLogP | 8.83 |
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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 | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.19 |
| LogP ≤ 5 | 8.83 |
| 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-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163216018) is 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-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-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is CCCc1nc(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-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is ZXSMPMBRIFHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O/c1-2-5-36-40-35(25-42(36)30-10-14-32(15-11-30)43-31-12-8-29(37)9-13-31)27-17-20-41(21-18-27)19-4-3-6-28-24-39-34-16-7-26(23-38)22-33(28)34/h7-16,22,24-25,27,39H,2-6,17-21H2,1H3.
What are the key properties of 3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 592.19 g/mol, XLogP of 8.83, 11 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-propylimidazol-4-yl]piperidin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163216018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).