Methyl 1-methoxy-1H-indole-3-carboxylate
PubChem CID: 10465540
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| Compound Synonyms | Methyl 1-methoxyindole-3-carboxylate, Methyl 1-methoxy-1H-indole-3-carboxylate, 18377-50-9, Phytoalexine, 8A5KL75GTD, CHEMBL318151, SCHEMBL1849453, CHEBI:179420, DTXSID601275200, Indole-3-carboxylic acid, 1-methoxy-, methyl ester, 1H-Indole-3-carboxylic acid, 1-methoxy-, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)ccncc5cccc6))))))OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Production by Japanese horseradish (Wasabia japonica). Methyl 1-methoxy-1H-indole-3-carboxylate is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 244.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1-methoxyindole-3-carboxylate |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO3 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | JAAYVMHPQAMBJS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Methyl 1-methoxy-1H-indole-3-carboxylate, Methyl 1-methoxy-1H-indole-3-carboxylic acid, Phytoalexins, isoflavonoid phytoalexin, phytoalexin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cn(c)OC |
| Compound Name | Methyl 1-methoxy-1H-indole-3-carboxylate |
| Kingdom | Organic compounds |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 205.21 |
| 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 |
| Inchi | InChI=1S/C11H11NO3/c1-14-11(13)9-7-12(15-2)10-6-4-3-5-8(9)10/h3-7H,1-2H3 |
| Smiles | COC(=O)C1=CN(C2=CC=CC=C21)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolecarboxylic acids and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
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