About 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide
4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide (PubChem CID 90771440) has the molecular formula C31H40N6O2
and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide |
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| PubChem CID | 90771440 |
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| Molecular Formula | C31H40N6O2 |
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| Molecular Weight | 528.70 g/mol |
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| Exact Mass | 528.32 |
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| IUPAC Name | 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide |
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| SMILES | COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1N1CCC(C)CC1 |
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| InChI | InChI=1S/C31H40N6O2/c1-23-10-13-36(14-11-23)29-20-26(7-9-30(29)39-2)34-31(38)37-17-15-35(16-18-37)12-4-3-5-25-22-33-28-8-6-24(21-32)19-27(25)28/h6-9,19-20,22-23,33H,3-5,10-18H2,1-2H3,(H,34,38) |
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| InChIKey | QTGWYIQJSLFJRO-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 87.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.70 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide (CID 90771440) is 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1N1CCC(C)CC1.
What is the InChIKey of 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is QTGWYIQJSLFJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-23-10-13-36(14-11-23)29-20-26(7-9-30(29)39-2)34-31(38)37-17-15-35(16-18-37)12-4-3-5-25-22-33-28-8-6-24(21-32)19-27(25)28/h6-9,19-20,22-23,33H,3-5,10-18H2,1-2H3,(H,34,38).
What are the key properties of 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide?
4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 528.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-cyano-1H-indol-3-yl)butyl]-N-[4-methoxy-3-(4-methylpiperidin-1-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90771440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).