1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-
PubChem CID: 10488522
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| Compound Synonyms | 57061-17-3, 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-, 2-(3-Hydroxy-2-oxoindolin-3-yl)-acetic acid, 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetic Acid, SCHEMBL1460831, DTXSID50440735, CHEBI:181565, 3-hydroxy-2-oxindole-3-acetic acid, HY-N10668, NCGC00385842-01, DA-59981, CS-0634291, G88912, 2,3-DIHYDRO-3-HYDROXY-2-OXO-1H-INDOLE-3-ACETIC ACID, NCGC00385842-01_C10H9NO4_(3-Hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Simple oxindole alkaloids |
| Deep Smiles | OC=O)CCO)C=O)Ncc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Dioxindole-3-acetic acid belongs to indolyl carboxylic acids and derivatives class of compounds. Those are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Dioxindole-3-acetic acid is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Dioxindole-3-acetic acid can be found in sunflower, which makes dioxindole-3-acetic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC2CCCCC2N1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO4 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2N1 |
| Inchi Key | MHLHEINWUCSPTL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Dioxindole-3-acetic acid, dioxindole-3-acetic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, cNC(C)=O |
| Compound Name | 1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo- |
| Exact Mass | 207.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 207.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 207.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13) |
| Smiles | C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16664470