(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
PubChem CID: 3080590
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2971-31-5, 2-(2-oxoindolin-3-yl)acetic acid, (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid, 2-Oxindole-3-acetic acid, oxindole-3-acetic acid, 1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, 2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid, (2-Oxo-2,3-dihydro-1H-indol-3-yl)-acetic acid, 2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid, MFCD09035909, 2-(2-Oxo-3-indolinyl)acetic acid, 2-oxindole-3-acetate, 2-oxoindole-3-acetate, 2-indolinone-3-acetate, 2-oxoindole-3-acetic acid, 2-Oxo-3-Indolineacetic Acid, (+/-)-2,3-Dihydro-2-oxoindole-3-acetic Acid, (+/-)-2-Oxindoline-3-acetic Acid, (+/-)-2-Oxo-3-indolineacetic Acid, 2-(2-Oxoindolin-3-yl)acetic Acid, , 2-oxindole-3-aceticacid, (2-oxo-1,3-dihydroindol-3-yl)acetic acid, 2-oxindol-3-yl-acetic acid, CHEMBL443641, SCHEMBL1302976, DTXSID30952164, CHEBI:133221, 2-(2-oxoindolin-3-yl)aceticacid, ALBB-012260, (2-Hydroxy-3H-indol-3-yl)acetato, 2-Hydroxy-1H-indole-3-acetic acid, STK523902, AKOS000506116, AKOS016345720, AB49450, FD30496, LS-03835, 2-(2-oxo-1,3-dihydroindol-3-yl)acetate, DB-068151, 2,3-Dihydro-2-oxo-1H-indole-3-aceticacid, CS-0131902, 1H-Indole-3-aceticacid,2,3-dihydro-2-oxo-, EN300-59490, C22202, F10191, xi-2,3-Dihydro-2-oxo-1H-indole-3-acetic acid, Z336080924, (2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid, AldrichCPR |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Simple oxindole alkaloids |
| Deep Smiles | OC=O)CCC=O)Ncc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from Ribes rubrum (currant), Brassica subspecies and Helianthus annuus (sunflower). Production of catabolism of 1H-Indole-3-acetic acid <ht>BNC14-M</ht> in Zea mays (sweetcorn). Oxindole-3-acetic acid is found in many foods, some of which are fats and oils, brassicas, cereals and cereal products, and fruits. |
| Scaffold Graph Node Level | OC1CC2CCCCC2N1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-oxo-1,3-dihydroindol-3-yl)acetic acid |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO3 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2N1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILGMGHZPXRDCCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.154 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.571 |
| Synonyms | 2-(2-Oxo-3-indolinyl)acetic acid, 2-Hydroxy-1H-indole-3-acetic acid, Oxindole-3-acetic acid, 2-Oxindol-3-yl-acetic acid, 2-Oxindol-3-yl-acetate, Oxindole-3-acetate, XI-2,3-dihydro-2-oxo-1H-indole-3-acetate, 2-(2-oxo-3-Indolinyl)acetic acid, 2-Oxindole-3-acetate, 2-Oxindole-3-acetic acid, 2-oxindole-3-acetic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cNC(C)=O |
| Compound Name | (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 191.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.6073960571428572 |
| Inchi | InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) |
| Smiles | C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolyl carboxylic acids and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all