About 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193556) has the molecular formula C32H32ClF6N3O
and a molecular weight of 624.07 g/mol. Its IUPAC name is 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
Molecular Properties
| Compound Name | 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole |
|---|
| PubChem CID | 129193556 |
|---|
| Molecular Formula | C32H32ClF6N3O |
|---|
| Molecular Weight | 624.07 g/mol |
|---|
| Exact Mass | 623.21 |
|---|
| IUPAC Name | 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole |
|---|
| SMILES | CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(C(F)(F)F)c4Cl)CC3)ccc21 |
|---|
| InChI | InChI=1S/C32H32ClF6N3O/c1-2-3-13-42-21-27(23-8-10-25(11-9-23)43-32(37,38)39)26-18-22(7-12-29(26)42)19-40-14-16-41(17-15-40)20-24-5-4-6-28(30(24)33)31(34,35)36/h4-12,18,21H,2-3,13-17,19-20H2,1H3 |
|---|
| InChIKey | HNBMAKPNOXSVPR-UHFFFAOYSA-N |
|---|
| XLogP | 9.00 |
|---|
| TPSA | 20.64 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 624.07 |
| LogP ≤ 5 | 9.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole 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-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193556) is 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(C(F)(F)F)c4Cl)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is HNBMAKPNOXSVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF6N3O/c1-2-3-13-42-21-27(23-8-10-25(11-9-23)43-32(37,38)39)26-18-22(7-12-29(26)42)19-40-14-16-41(17-15-40)20-24-5-4-6-28(30(24)33)31(34,35)36/h4-12,18,21H,2-3,13-17,19-20H2,1H3.
What are the key properties of 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 624.07 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).