Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde
C77H92MnN8O17S4Si3 — CID 158863454
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde
SMILESCOC(=O)c1nc(C(=O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1ncsc1C.C[Si](C)(C)CCOCn1cc(C=O)c2ccccc21.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.O=[Mn]=O
InChIInChI=1S/C21H28N2O4SSi.C21H26N2O4SSi.C15H21NO2Si.C14H10N2O3S.C6H7NO2S.Mn.2O/c2*1-14-18(21(25)26-2)22-20(28-14)19(24)16-12-23(13-27-10-11-29(3,4)5)17-9-7-6-8-15(16)17;1-19(2,3)9-8-18-12-16-10-13(11-17)14-6-4-5-7-15(14)16;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-4-5(6(8)9-2)7-3-10-4;;;/h6-9,12,19,24H,10-11,13H2,1-5H3;6-9,12H,10-11,13H2,1-5H3;4-7,10-11H,8-9,12H2,1-3H3;2-6,15H,1H3,(H,18,19);3H,1-2H3;;;
InChIKeyTYGBQOJDACKKFF-UHFFFAOYSA-N
MW1669.09 g/mol
LogP16.95
Rot. Bonds26
About Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde
Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde (PubChem CID 158863454) has the molecular formula C77H92MnN8O17S4Si3 and a molecular weight of 1669.09 g/mol. Its IUPAC name is dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde.
Molecular Properties
| Compound Name | Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde |
|---|---|
| PubChem CID | 158863454 |
| Molecular Formula | C77H92MnN8O17S4Si3 |
| Molecular Weight | 1669.09 g/mol |
| Exact Mass | 1667.42 |
| IUPAC Name | dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde |
| SMILES | COC(=O)c1nc(C(=O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1ncsc1C.C[Si](C)(C)CCOCn1cc(C=O)c2ccccc21.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.O=[Mn]=O |
| InChI | InChI=1S/C21H28N2O4SSi.C21H26N2O4SSi.C15H21NO2Si.C14H10N2O3S.C6H7NO2S.Mn.2O/c2*1-14-18(21(25)26-2)22-20(28-14)19(24)16-12-23(13-27-10-11-29(3,4)5)17-9-7-6-8-15(16)17;1-19(2,3)9-8-18-12-16-10-13(11-17)14-6-4-5-7-15(14)16;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-4-5(6(8)9-2)7-3-10-4;;;/h6-9,12,19,24H,10-11,13H2,1-5H3;6-9,12H,10-11,13H2,1-5H3;4-7,10-11H,8-9,12H2,1-3H3;2-6,15H,1H3,(H,18,19);3H,1-2H3;;; |
| InChIKey | TYGBQOJDACKKFF-UHFFFAOYSA-N |
| XLogP | 16.95 |
| TPSA | 331.61 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1669.09 |
| LogP ≤ 5 | 16.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde?
The IUPAC name of Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde (CID 158863454) is dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde.
What is the SMILES notation for Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde?
The canonical SMILES for Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde is COC(=O)c1nc(C(=O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1nc(C(O)c2cn(COCC[Si](C)(C)C)c3ccccc23)sc1C.COC(=O)c1ncsc1C.C[Si](C)(C)CCOCn1cc(C=O)c2ccccc21.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.O=[Mn]=O.
What is the InChIKey of Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde?
The InChIKey is TYGBQOJDACKKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4SSi.C21H26N2O4SSi.C15H21NO2Si.C14H10N2O3S.C6H7NO2S.Mn.2O/c2*1-14-18(21(25)26-2)22-20(28-14)19(24)16-12-23(13-27-10-11-29(3,4)5)17-9-7-6-8-15(16)17;1-19(2,3)9-8-18-12-16-10-13(11-17)14-6-4-5-7-15(14)16;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;1-4-5(6(8)9-2)7-3-10-4;;;/h6-9,12,19,24H,10-11,13H2,1-5H3;6-9,12H,10-11,13H2,1-5H3;4-7,10-11H,8-9,12H2,1-3H3;2-6,15H,1H3,(H,18,19);3H,1-2H3;;;.
What are the key properties of Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde?
Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde has a molecular weight of 1669.09 g/mol, XLogP of 16.95, 26 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for Dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde is sourced from PubChem (CID 158863454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158863454 — identifiers, structure, computed properties (public domain)
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