About N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 25213005) has the molecular formula C25H27F3N6O
and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 25213005 |
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| Molecular Formula | C25H27F3N6O |
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| Molecular Weight | 484.53 g/mol |
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| Exact Mass | 484.22 |
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| IUPAC Name | N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1 |
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| InChI | InChI=1S/C25H27F3N6O/c1-29-11-12-30-15-17-5-4-6-19(13-17)34-22(14-23(33-34)25(26,27)28)24(35)31-10-9-18-16-32-21-8-3-2-7-20(18)21/h2-8,13-14,16,29-30,32H,9-12,15H2,1H3,(H,31,35) |
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| InChIKey | CTIJHIXSHKHOPF-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 86.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.53 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 25213005) is N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CTIJHIXSHKHOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-29-11-12-30-15-17-5-4-6-19(13-17)34-22(14-23(33-34)25(26,27)28)24(35)31-10-9-18-16-32-21-8-3-2-7-20(18)21/h2-8,13-14,16,29-30,32H,9-12,15H2,1H3,(H,31,35).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-1-[3-[[2-(methylamino)ethylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 25213005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).