About 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole (PubChem CID 67675914) has the molecular formula C46H47ClN6O2
and a molecular weight of 751.38 g/mol. Its IUPAC name is 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole.
Molecular Properties
| Compound Name | 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole |
|---|
| PubChem CID | 67675914 |
|---|
| Molecular Formula | C46H47ClN6O2 |
|---|
| Molecular Weight | 751.38 g/mol |
|---|
| Exact Mass | 750.34 |
|---|
| IUPAC Name | 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole |
|---|
| SMILES | CCC(c1nn(Cc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc12)N1CCN(c2cccc(Cl)c2C)CC1 |
|---|
| InChI | InChI=1S/C46H47ClN6O2/c1-5-39(50-26-28-51(29-27-50)40-23-15-22-38(47)33(40)2)45-37-30-42(54-3)43(55-4)31-41(37)53(49-45)32-44-48-24-25-52(44)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,30-31,39H,5,26-29,32H2,1-4H3 |
|---|
| InChIKey | UMTUCHOPKZDFQH-UHFFFAOYSA-N |
|---|
| XLogP | 9.37 |
|---|
| TPSA | 60.58 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 751.38 |
| LogP ≤ 5 | 9.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole 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 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The IUPAC name of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole (CID 67675914) is 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole.
What is the SMILES notation for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The canonical SMILES for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole is CCC(c1nn(Cc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc12)N1CCN(c2cccc(Cl)c2C)CC1.
What is the InChIKey of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
The InChIKey is UMTUCHOPKZDFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClN6O2/c1-5-39(50-26-28-51(29-27-50)40-23-15-22-38(47)33(40)2)45-37-30-42(54-3)43(55-4)31-41(37)53(49-45)32-44-48-24-25-52(44)46(34-16-9-6-10-17-34,35-18-11-7-12-19-35)36-20-13-8-14-21-36/h6-25,30-31,39H,5,26-29,32H2,1-4H3.
What are the key properties of 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole?
3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole has a molecular weight of 751.38 g/mol, XLogP of 9.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole is sourced from PubChem (CID 67675914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).