Methyl indole-3-acetate
PubChem CID: 74706
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| Compound Synonyms | 1912-33-0, methyl 2-(1H-indol-3-yl)acetate, Methyl indole-3-acetate, Methyl 3-indolylacetate, IAA methyl ester, Indole-3-methyl acetate, Methyl 1H-indol-3-ylacetate, 1H-INDOLE-3-ACETIC ACID, METHYL ESTER, Methyl indol-3-ylacetate, Indole-3-acetic acid, methyl ester, Indole-3-acetic acid methyl ester, methyl (indol-3-yl)acetate, methyl IAA, MeIAA, Methyl .beta.-indoleacetate, Methyl 1H-indole-3-acetate, Methyl 3-indolyacetate, 30TIF5OY0K, .beta.-Indolylacetic acid methyl ester, Methyl beta-indoleacetate, EINECS 217-622-5, Methyl beta-indolylacetate, MFCD00022749, NSC-63806, CHEBI:72782, DTXSID40172639, beta-Indolylacetic acid methyl ester, NSC 63806, INDOLYL-3-ACETIC ACID METHYL ESTER, (1H-INDOL-3-YL)ACETIC ACID METHYL ESTER, UNII-30TIF5OY0K, INDOLE-3-ACETIC ACID METHYLESTER, Methyl beta -indoleacetate, Methyl beta -indolylacetate, NCIOpen2_000050, Methyl .beta.-indolylacetate, SCHEMBL584367, CHEMBL4529044, DTXCID4095130, methyl (1H-indol-3-yl)acetate, Methyl 1H-indol-3-ylacetate #, 3-Indoleacetic acid methyl ester, Methylester of 3-Indoleacetic acid, NSC63806, Methyl ester of 3-indoleacetic acid, 1H-Indole-3-aceticacid,methyl ester, beta -indolylacetic acid methyl ester, s6280, AKOS006229746, CS-W015940, FM25513, FS-3596, HY-W015224, SB15032, 1H-indol-3-yl-acetic acid methyl ester, SY014240, (1H-indol-3-yl)-acetic acid methyl ester, M2605, Methyl indole-3-acetate, >=99.0% (GC), NS00014874, EN300-28648, C20635, Q27140143, Z18279395, Methyl indole-3-acetate, analytical standard, suitable for (for IAA Immunoassay Kit, PGR-3), 1H-Indole-3-acetic acid methyl ester, (1H-Indol-3-yl)acetic acid methyl ester, Methyl 2-(1H-indol-3-yl)acetate, 217-622-5 |
|---|---|
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Description | Isolated from immature seeds of beach pea (Lathyrus maritimus), Vicia amurensis, wild soybean (Glycine soja), lobiya (Vigna catiang variety sinensis) and hyacinth bean (Dolichos lablab). Indole-3-methyl acetate is found in many foods, some of which are gram bean, yellow wax bean, common bean, and sweet orange. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P55055 |
| Iupac Name | methyl 2-(1H-indol-3-yl)acetate |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Xlogp | 1.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Molecular Formula | C11H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTHADMDGDNYQRX-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.481 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.013 |
| Synonyms | &beta, -indolylacetic acid methyl ester, 1H-Indole-3-acetic acid, methyl ester, b-Indolylacetate methyl ester, b-Indolylacetic acid methyl ester, beta -Indolylacetic acid methyl ester, beta-Indolylacetate methyl ester, beta-Indolylacetic acid methyl ester, IAA methyl ester, Indole-3-acetate, methyl ester, Indole-3-acetic acid methyl ester, INDOLE-3-ACETIC ACID METHYLESTER, Indole-3-acetic acid, methyl ester, Indole-3-methyl acetate, Meiaa, Methyl (indol-3-yl)acetate, Methyl (indol-3-yl)acetic acid, Methyl &beta, -indoleacetate, Methyl &beta, -indolylacetate, Methyl 1H-indol-3-ylacetate, methyl 2-(1H-indol-3-yl)acetate, Methyl 3-indolylacetate, Methyl 3-indolylacetic acid, Methyl b-indoleacetate, Methyl b-indoleacetic acid, Methyl b-indolylacetate, Methyl b-indolylacetic acid, Methyl beta -indoleacetate, Methyl beta -indolylacetate, Methyl beta-indoleacetate, Methyl beta-indoleacetic acid, Methyl beta-indolylacetate, Methyl beta-indolylacetic acid, Methyl iaa, Methyl indol-3-ylacetate, Methyl indol-3-ylacetic acid, Methyl indole-3-acetate, Methyl β-indoleacetate, Methyl β-indoleacetic acid, Methyl β-indolylacetate, Methyl β-indolylacetic acid, Methylester of 3-Indoleacetic acid, β-indolylacetate methyl ester, β-indolylacetic acid methyl ester, Β-indolylacetate methyl ester, Β-indolylacetic acid methyl ester, Indole-3-methyl acetic acid, INDOLE-3-acetIC ACID methylester, Methyl 2-(1H-indol-3-yl)acetate, Methylester OF 3-indoleacetic acid, (1H-Indol-3-yl)acetic acid methyl ester, Indolyl-3-acetic acid methyl ester, Methyl 1H-indole-3-acetate, Methyl-IAA |
| Substituent Name | Indole-3-acetic acid derivative, Indole, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Methyl ester, Pyrrole, Carboxylic acid ester, Azacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | Methyl indole-3-acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 189.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.3870410857142863 |
| Inchi | InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 |
| Smiles | COC(=O)CC1=CNC2=CC=CC=C21 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indole-3-acetic acid derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corylus Avellana (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dolichos Lablab (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all