About 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole
1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (PubChem CID 171346113) has the molecular formula C26H30F3N5O2
and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.
Molecular Properties
| Compound Name | 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole |
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| PubChem CID | 171346113 |
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| Molecular Formula | C26H30F3N5O2 |
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| Molecular Weight | 501.55 g/mol |
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| Exact Mass | 501.24 |
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| IUPAC Name | 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole |
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| SMILES | Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc([N+](=O)[O-])ccc21 |
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| InChI | InChI=1S/C26H30F3N5O2/c1-30-16-20(23-15-22(34(35)36)6-7-24(23)30)18-32-12-10-31(11-13-32)17-19-4-5-21(26(27,28)29)14-25(19)33-8-2-3-9-33/h4-7,14-16H,2-3,8-13,17-18H2,1H3 |
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| InChIKey | QUIBFKISHKZBCQ-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 57.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.55 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The IUPAC name of 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole (CID 171346113) is 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole.
What is the SMILES notation for 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The canonical SMILES for 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is Cn1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3N3CCCC3)CC2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
The InChIKey is QUIBFKISHKZBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-30-16-20(23-15-22(34(35)36)6-7-24(23)30)18-32-12-10-31(11-13-32)17-19-4-5-21(26(27,28)29)14-25(19)33-8-2-3-9-33/h4-7,14-16H,2-3,8-13,17-18H2,1H3.
What are the key properties of 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole?
1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole has a molecular weight of 501.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole is sourced from PubChem (CID 171346113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).