About methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497390) has the molecular formula C24H28N2O9S
and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate |
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| PubChem CID | 139497390 |
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| Molecular Formula | C24H28N2O9S |
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| Molecular Weight | 520.56 g/mol |
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| Exact Mass | 520.15 |
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| IUPAC Name | methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate |
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| SMILES | COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21 |
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| InChI | InChI=1S/C24H28N2O9S/c1-30-7-8-32-9-10-33-11-12-34-14-21(27)35-16-26-13-18(17-5-3-4-6-20(17)26)22(28)23-25-19(15-36-23)24(29)31-2/h3-6,13,15H,7-12,14,16H2,1-2H3 |
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| InChIKey | XGISCGGGXZAYIS-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 124.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.56 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497390) is methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COCCOCCOCCOCC(=O)OCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccccc21.
What is the InChIKey of methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XGISCGGGXZAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O9S/c1-30-7-8-32-9-10-33-11-12-34-14-21(27)35-16-26-13-18(17-5-3-4-6-20(17)26)22(28)23-25-19(15-36-23)24(29)31-2/h3-6,13,15H,7-12,14,16H2,1-2H3.
What are the key properties of methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 2.31, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).