Indole-3-acetate
PubChem CID: 801
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| Compound Synonyms | indole-3-acetate, 2-(1H-indol-3-yl)acetate, 3-indoleacetate, 1H-indol-3-ylacetate, 93672-51-6, (1H-indol-3-yl)acetate, 2-(indol-3-yl)ethanoate, Indole-3-acetic acid, 16, BDBM92694, CHEBI:30854, DTXSID60274285, STK372805, AKOS005447098, NCGC00340564-01, AB01333784-02, Q27104160, 1596-90-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids, Simple oxindole alkaloids |
| Deep Smiles | [O-]C=O)Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Auxins are a class of plant growth substances and morphogens (often called phytohormone or plant hormone). Auxins have an essential role in coordination of many growth and behavioral processes in the plant's life cycle. IAA (indole-3-acetic acid) is the most abundant and the basic native auxin in plants. Auxin is found in soft-necked garlic. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| 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-(1H-indol-3-yl)acetate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8NO2- |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEOVTRFCIGRIMH-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 1.0 |
| Synonyms | (indol-3-yl)Acetate, 2-(indol-3-yl)Ethanoate, (indol-3-yl)Acetic acid, 2-(indol-3-yl)Ethanoic acid, Indole-3-acetic acid, Acids, indoleacetic, Acids, indolylacetic, Auxin, Auxins, Indoleacetic acids, Indolylacetic acids, auxin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-], c[nH]c |
| Compound Name | Indole-3-acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.056 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 174.056 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 174.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.1272174923076923 |
| Inchi | InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indole-3-acetic acid derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360818 - 4. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Eichhornia Crassipes (Plant) Rel Props:Reference:ISBN:9788172360481