About ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234073) has the molecular formula C31H33F3N6O3
and a molecular weight of 594.64 g/mol. Its IUPAC name is ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| PubChem CID | 46234073 |
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| Molecular Formula | C31H33F3N6O3 |
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| Molecular Weight | 594.64 g/mol |
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| Exact Mass | 594.26 |
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| IUPAC Name | ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| SMILES | CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)c3)ccc12 |
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| InChI | InChI=1S/C31H33F3N6O3/c1-3-39-12-14-40(15-13-39)19-22-8-10-24(18-26(22)31(32,33)34)36-30(42)35-23-7-5-6-20(16-23)21-9-11-25-27(17-21)37-38-28(25)29(41)43-4-2/h5-11,16-18H,3-4,12-15,19H2,1-2H3,(H,37,38)(H2,35,36,42) |
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| InChIKey | KHENEJUQLKAVPJ-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 102.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.64 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 46234073) is ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(CN5CCN(CC)CC5)c(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is KHENEJUQLKAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-39-12-14-40(15-13-39)19-22-8-10-24(18-26(22)31(32,33)34)36-30(42)35-23-7-5-6-20(16-23)21-9-11-25-27(17-21)37-38-28(25)29(41)43-4-2/h5-11,16-18H,3-4,12-15,19H2,1-2H3,(H,37,38)(H2,35,36,42).
What are the key properties of ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 594.64 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).