About tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate
tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (PubChem CID 69324791) has the molecular formula C29H35ClN4O5
and a molecular weight of 555.08 g/mol. Its IUPAC name is tert-butyl 2-(7-chloro-6-methoxy-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-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate |
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| PubChem CID | 69324791 |
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| Molecular Formula | C29H35ClN4O5 |
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| Molecular Weight | 555.08 g/mol |
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| Exact Mass | 554.23 |
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| IUPAC Name | tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate |
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| SMILES | COc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1Cl)CNC2=O |
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| InChI | InChI=1S/C29H35ClN4O5/c1-29(2,3)39-28(37)34-22-6-5-18(17-33-9-7-32(8-10-33)11-12-35)13-19(22)14-23(34)20-15-24(38-4)26(30)21-16-31-27(36)25(20)21/h5-6,13-15,35H,7-12,16-17H2,1-4H3,(H,31,36) |
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| InChIKey | YELKJHBSMUARRG-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 96.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.08 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-(7-chloro-6-methoxy-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-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate (CID 69324791) is tert-butyl 2-(7-chloro-6-methoxy-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-chloro-6-methoxy-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-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is COc1cc(-c2cc3cc(CN4CCN(CCO)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1Cl)CNC2=O.
What is the InChIKey of tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is YELKJHBSMUARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O5/c1-29(2,3)39-28(37)34-22-6-5-18(17-33-9-7-32(8-10-33)11-12-35)13-19(22)14-23(34)20-15-24(38-4)26(30)21-16-31-27(36)25(20)21/h5-6,13-15,35H,7-12,16-17H2,1-4H3,(H,31,36).
What are the key properties of tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 555.08 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-chloro-6-methoxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 69324791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).