About tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate
tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate (PubChem CID 138705577) has the molecular formula C35H38F3N3O3
and a molecular weight of 605.70 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate |
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| PubChem CID | 138705577 |
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| Molecular Formula | C35H38F3N3O3 |
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| Molecular Weight | 605.70 g/mol |
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| Exact Mass | 605.29 |
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| IUPAC Name | tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate |
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| SMILES | CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3cccc(C(F)(F)F)c3N3CCCC3)cc12 |
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| InChI | InChI=1S/C35H38F3N3O3/c1-34(2,3)44-31(43)17-15-25-22-39-29-16-14-23(20-27(25)29)21-30(42)40-32(24-10-5-4-6-11-24)26-12-9-13-28(35(36,37)38)33(26)41-18-7-8-19-41/h4-6,9-14,16,20,22,32,39H,7-8,15,17-19,21H2,1-3H3,(H,40,42) |
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| InChIKey | IQXDJVKAIKZYBI-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 74.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.70 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate (CID 138705577) is tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate is CC(C)(C)OC(=O)CCc1c[nH]c2ccc(CC(=O)NC(c3ccccc3)c3cccc(C(F)(F)F)c3N3CCCC3)cc12.
What is the InChIKey of tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate?
The InChIKey is IQXDJVKAIKZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O3/c1-34(2,3)44-31(43)17-15-25-22-39-29-16-14-23(20-27(25)29)21-30(42)40-32(24-10-5-4-6-11-24)26-12-9-13-28(35(36,37)38)33(26)41-18-7-8-19-41/h4-6,9-14,16,20,22,32,39H,7-8,15,17-19,21H2,1-3H3,(H,40,42).
What are the key properties of tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate?
tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate has a molecular weight of 605.70 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-oxo-2-[[phenyl-[2-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]methyl]amino]ethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 138705577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).