About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (PubChem CID 58020741) has the molecular formula C33H39F3N4O6
and a molecular weight of 644.69 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate |
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| PubChem CID | 58020741 |
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| Molecular Formula | C33H39F3N4O6 |
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| Molecular Weight | 644.69 g/mol |
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| Exact Mass | 644.28 |
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| IUPAC Name | tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate |
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| SMILES | CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H39F3N4O6/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24/h7-13,18-19H,14-17,20-21H2,1-6H3 |
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| InChIKey | IUFPQCKQDXVFTP-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 103.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.69 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (CID 58020741) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
The InChIKey is IUFPQCKQDXVFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O6/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24/h7-13,18-19H,14-17,20-21H2,1-6H3.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate has a molecular weight of 644.69 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 58020741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).