About 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate
2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate (PubChem CID 58855818) has the molecular formula C26H25N3O8S2
and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate.
Molecular Properties
| Compound Name | 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate |
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| PubChem CID | 58855818 |
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| Molecular Formula | C26H25N3O8S2 |
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| Molecular Weight | 571.63 g/mol |
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| Exact Mass | 571.11 |
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| IUPAC Name | 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate |
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| SMILES | CS(=O)(=O)OCCn1cc(C2=C(c3cn(CCOS(C)(=O)=O)c4ccccc34)C(=O)NC2=O)c2ccccc21 |
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| InChI | InChI=1S/C26H25N3O8S2/c1-38(32,33)36-13-11-28-15-19(17-7-3-5-9-21(17)28)23-24(26(31)27-25(23)30)20-16-29(12-14-37-39(2,34)35)22-10-6-4-8-18(20)22/h3-10,15-16H,11-14H2,1-2H3,(H,27,30,31) |
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| InChIKey | LBNSMHDQZXHPMY-UHFFFAOYSA-N |
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| XLogP | 2.12 |
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| TPSA | 142.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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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 | 571.63 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate (CID 58855818) is 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCn1cc(C2=C(c3cn(CCOS(C)(=O)=O)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate?
The InChIKey is LBNSMHDQZXHPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O8S2/c1-38(32,33)36-13-11-28-15-19(17-7-3-5-9-21(17)28)23-24(26(31)27-25(23)30)20-16-29(12-14-37-39(2,34)35)22-10-6-4-8-18(20)22/h3-10,15-16H,11-14H2,1-2H3,(H,27,30,31).
What are the key properties of 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate?
2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate has a molecular weight of 571.63 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(2-methylsulfonyloxyethyl)indol-3-yl]-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 58855818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).