About 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile
3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile (PubChem CID 163216007) has the molecular formula C40H46ClN5O
and a molecular weight of 648.30 g/mol. Its IUPAC name is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile |
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| PubChem CID | 163216007 |
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| Molecular Formula | C40H46ClN5O |
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| Molecular Weight | 648.30 g/mol |
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| Exact Mass | 647.34 |
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| IUPAC Name | 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile |
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| SMILES | CCCCc1nc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C40H46ClN5O/c1-4-5-9-40-43-38(28-46(40)34-13-17-36(18-14-34)47-35-15-11-33(41)12-16-35)31-20-23-44(24-21-31)22-7-6-8-32-27-45(29(2)3)39-19-10-30(26-42)25-37(32)39/h10-19,25,27-29,31H,4-9,20-24H2,1-3H3 |
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| InChIKey | POMAMGPGSCQKPP-UHFFFAOYSA-N |
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| XLogP | 10.27 |
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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 | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.30 |
| LogP ≤ 5 | 10.27 |
| 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 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile (CID 163216007) is 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile is CCCCc1nc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile?
The InChIKey is POMAMGPGSCQKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClN5O/c1-4-5-9-40-43-38(28-46(40)34-13-17-36(18-14-34)47-35-15-11-33(41)12-16-35)31-20-23-44(24-21-31)22-7-6-8-32-27-45(29(2)3)39-19-10-30(26-42)25-37(32)39/h10-19,25,27-29,31H,4-9,20-24H2,1-3H3.
What are the key properties of 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile?
3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile has a molecular weight of 648.30 g/mol, XLogP of 10.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-butyl-1-[4-(4-chlorophenoxy)phenyl]imidazol-4-yl]piperidin-1-yl]butyl]-1-propan-2-ylindole-5-carbonitrile is sourced from PubChem (CID 163216007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).