Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
C42H68N4O6 — CID 162722750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
SMILESCCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H]
InChIInChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H
InChIKeyDCOIDNUSKKWTKN-UHFFFAOYSA-N
MW725.03 g/mol
LogP9.62
Rot. Bonds1
About Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane (PubChem CID 162722750) has the molecular formula C42H68N4O6 and a molecular weight of 725.03 g/mol. Its IUPAC name is tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane.
Molecular Properties
| Compound Name | Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane |
|---|---|
| PubChem CID | 162722750 |
| Molecular Formula | C42H68N4O6 |
| Molecular Weight | 725.03 g/mol |
| Exact Mass | 724.51 |
| IUPAC Name | tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane |
| SMILES | CCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H] |
| InChI | InChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H |
| InChIKey | DCOIDNUSKKWTKN-UHFFFAOYSA-N |
| XLogP | 9.62 |
| TPSA | 117.28 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 725.03 |
| LogP ≤ 5 | 9.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The IUPAC name of Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane (CID 162722750) is tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane.
What is the SMILES notation for Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The canonical SMILES for Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane is CCC.CCC.CCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)C(=O)N2.Cc1ccc2c(c1)NC(=O)C21CCN(C(=O)OC(C)(C)C)CC1.[H][H].[H][H].
What is the InChIKey of Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
The InChIKey is DCOIDNUSKKWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N2O3.2C3H8.2H2/c1-12-5-6-13-14(11-12)19-15(21)18(13)7-9-20(10-8-18)16(22)23-17(2,3)4;1-5-12-6-7-14-13(10-12)18(15(21)19-14)8-9-20(11-18)16(22)23-17(2,3)4;2*1-3-2;;/h5-6,11H,7-10H2,1-4H3,(H,19,21);6-7,10H,5,8-9,11H2,1-4H3,(H,19,21);2*3H2,1-2H3;2*1H.
What are the key properties of Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane?
Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane has a molecular weight of 725.03 g/mol, XLogP of 9.62, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane is sourced from PubChem (CID 162722750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162722750 — identifiers, structure, computed properties (public domain)
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