About N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 86705042) has the molecular formula C26H33ClN4O3SSi
and a molecular weight of 545.18 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide |
|---|
| PubChem CID | 86705042 |
|---|
| Molecular Formula | C26H33ClN4O3SSi |
|---|
| Molecular Weight | 545.18 g/mol |
|---|
| Exact Mass | 544.17 |
|---|
| IUPAC Name | N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide |
|---|
| SMILES | CCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21 |
|---|
| InChI | InChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,21-11-13-22(27)14-12-21)31-25-10-7-9-24(23(25)19-29-31)30(35(2,32)33)20-34-17-18-36(3,4)5/h7-15,19H,6,17-18,20H2,1-5H3/b15-8+ |
|---|
| InChIKey | HAQQADAMJVRKDJ-OVCLIPMQSA-N |
|---|
| XLogP | 6.00 |
|---|
| TPSA | 88.22 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 545.18 |
| LogP ≤ 5 | 6.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide 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 N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 86705042) is N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is CCC(/C=C/C#N)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is HAQQADAMJVRKDJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H33ClN4O3SSi/c1-6-26(15-8-16-28,21-11-13-22(27)14-12-21)31-25-10-7-9-24(23(25)19-29-31)30(35(2,32)33)20-34-17-18-36(3,4)5/h7-15,19H,6,17-18,20H2,1-5H3/b15-8+.
What are the key properties of N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 545.18 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 86705042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).