About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 87800045) has the molecular formula C27H31FN6O5
and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide |
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| PubChem CID | 87800045 |
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| Molecular Formula | C27H31FN6O5 |
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| Molecular Weight | 538.58 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide |
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| SMILES | CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4ccc(OC)cc34)nn2)c(OCCOCCF)c1 |
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| InChI | InChI=1S/C27H31FN6O5/c1-3-29-26(35)18-4-7-24(25(14-18)39-13-12-38-11-9-28)34-17-23(32-33-34)27(36)30-10-8-19-16-31-22-6-5-20(37-2)15-21(19)22/h4-7,14-17,31H,3,8-13H2,1-2H3,(H,29,35)(H,30,36) |
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| InChIKey | QTSJZWHSJNHVOA-UHFFFAOYSA-N |
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| XLogP | 2.84 |
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| TPSA | 132.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.58 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide (CID 87800045) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4ccc(OC)cc34)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is QTSJZWHSJNHVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O5/c1-3-29-26(35)18-4-7-24(25(14-18)39-13-12-38-11-9-28)34-17-23(32-33-34)27(36)30-10-8-19-16-31-22-6-5-20(37-2)15-21(19)22/h4-7,14-17,31H,3,8-13H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 87800045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).