About 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193610) has the molecular formula C34H37ClF3N3O
and a molecular weight of 596.14 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole.
Molecular Properties
| Compound Name | 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole |
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| PubChem CID | 129193610 |
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| Molecular Formula | C34H37ClF3N3O |
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| Molecular Weight | 596.14 g/mol |
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| Exact Mass | 595.26 |
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| IUPAC Name | 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole |
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| SMILES | CC1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)CC1 |
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| InChI | InChI=1S/C34H37ClF3N3O/c1-24-6-11-28(12-7-24)41-23-31(26-9-13-29(14-10-26)42-34(36,37)38)30-20-25(8-15-33(30)41)21-39-16-18-40(19-17-39)22-27-4-2-3-5-32(27)35/h2-5,8-10,13-15,20,23-24,28H,6-7,11-12,16-19,21-22H2,1H3 |
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| InChIKey | ISDRFGXIPZNNIS-UHFFFAOYSA-N |
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| XLogP | 8.93 |
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| TPSA | 20.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.14 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193610) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole is CC1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)CC1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is ISDRFGXIPZNNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF3N3O/c1-24-6-11-28(12-7-24)41-23-31(26-9-13-29(14-10-26)42-34(36,37)38)30-20-25(8-15-33(30)41)21-39-16-18-40(19-17-39)22-27-4-2-3-5-32(27)35/h2-5,8-10,13-15,20,23-24,28H,6-7,11-12,16-19,21-22H2,1H3.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 596.14 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).