About tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 68535792) has the molecular formula C30H38N4O4
and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate |
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| PubChem CID | 68535792 |
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| Molecular Formula | C30H38N4O4 |
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| Molecular Weight | 518.66 g/mol |
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| Exact Mass | 518.29 |
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| IUPAC Name | tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate |
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| SMILES | CCc1ccc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O |
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| InChI | InChI=1S/C30H38N4O4/c1-5-21-7-8-23(27-24(21)18-31-28(27)36)26-17-22-16-20(19-33-12-10-32(11-13-33)14-15-35)6-9-25(22)34(26)29(37)38-30(2,3)4/h6-9,16-17,35H,5,10-15,18-19H2,1-4H3,(H,31,36) |
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| InChIKey | SSTXULILYATGRJ-UHFFFAOYSA-N |
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| XLogP | 4.01 |
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| TPSA | 87.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.66 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (CID 68535792) is tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is CCc1ccc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c1CNC2=O.
What is the InChIKey of tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is SSTXULILYATGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-5-21-7-8-23(27-24(21)18-31-28(27)36)26-17-22-16-20(19-33-12-10-32(11-13-33)14-15-35)6-9-25(22)34(26)29(37)38-30(2,3)4/h6-9,16-17,35H,5,10-15,18-19H2,1-4H3,(H,31,36).
What are the key properties of tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-ethyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 68535792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).