About 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide (PubChem CID 87800811) has the molecular formula C26H29FN6O4
and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide |
|---|
| PubChem CID | 87800811 |
|---|
| Molecular Formula | C26H29FN6O4 |
|---|
| Molecular Weight | 508.55 g/mol |
|---|
| Exact Mass | 508.22 |
|---|
| IUPAC Name | 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide |
|---|
| SMILES | CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2)c(OCCOCCF)c1 |
|---|
| InChI | InChI=1S/C26H29FN6O4/c1-2-28-25(34)18-7-8-23(24(15-18)37-14-13-36-12-10-27)33-17-22(31-32-33)26(35)29-11-9-19-16-30-21-6-4-3-5-20(19)21/h3-8,15-17,30H,2,9-14H2,1H3,(H,28,34)(H,29,35) |
|---|
| InChIKey | QCWWKCSNIMPIFT-UHFFFAOYSA-N |
|---|
| XLogP | 2.84 |
|---|
| TPSA | 123.16 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 508.55 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide (CID 87800811) is 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(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-(1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2)c(OCCOCCF)c1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide?
The InChIKey is QCWWKCSNIMPIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4/c1-2-28-25(34)18-7-8-23(24(15-18)37-14-13-36-12-10-27)33-17-22(31-32-33)26(35)29-11-9-19-16-30-21-6-4-3-5-20(19)21/h3-8,15-17,30H,2,9-14H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)-2-[2-(2-fluoroethoxy)ethoxy]phenyl]-N-[2-(1H-indol-3-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 87800811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).