About 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46000104) has the molecular formula C29H32F3N5O3
and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide |
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| PubChem CID | 46000104 |
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| Molecular Formula | C29H32F3N5O3 |
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| Molecular Weight | 555.60 g/mol |
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| Exact Mass | 555.25 |
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| IUPAC Name | 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide |
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| SMILES | O=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 |
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| InChI | InChI=1S/C29H32F3N5O3/c30-29(31,32)23-7-5-21(6-8-23)18-37(11-9-22-17-34-25-4-2-1-3-24(22)25)19-27-35-26(20-40-27)28(38)33-10-12-36-13-15-39-16-14-36/h1-8,17,20,34H,9-16,18-19H2,(H,33,38) |
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| InChIKey | GGQOZQVZYCGUMJ-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 86.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.60 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide (CID 46000104) is 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is O=C(NCCN1CCOCC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is GGQOZQVZYCGUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)23-7-5-21(6-8-23)18-37(11-9-22-17-34-25-4-2-1-3-24(22)25)19-27-35-26(20-40-27)28(38)33-10-12-36-13-15-39-16-14-36/h1-8,17,20,34H,9-16,18-19H2,(H,33,38).
What are the key properties of 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide?
2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46000104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).