Methyl dioxindole-3-acetate
PubChem CID: 14033762
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| Compound Synonyms | methyl dioxindole-3-acetate, 57061-18-4, METHYL 2-(3-HYDROXY-2-OXO-1H-INDOL-3-YL)ACETATE, 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-, methyl ester, DTXSID00554755, CHEBI:174124, NCGC00385588-01, methyl (3-hydroxy-2-oxo-2,3-dihydroindol-3-yl)-acetate, Methyl (3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate, methyl 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Description | Isolated from rice bran. Methyl dioxindole-3-acetate is found in cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C11H11NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHWUWPHGCCRYBU-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.504 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.002 |
| Synonyms | Methyl dioxindole-3-acetate |
| Compound Name | Methyl dioxindole-3-acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 221.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 221.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7572144 |
| Inchi | InChI=1S/C11H11NO4/c1-16-9(13)6-11(15)7-4-2-3-5-8(7)12-10(11)14/h2-5,15H,6H2,1H3,(H,12,14) |
| Smiles | COC(=O)CC1(C2=CC=CC=C2NC1=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients