1-methoxy-1H-indole-3-carbaldehyde
PubChem CID: 398554
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| Compound Synonyms | 1-methoxyindole-3-carbaldehyde, 67282-55-7, 1-methoxy-1H-indole-3-carbaldehyde, 1H-Indole-3-carboxaldehyde, 1-methoxy-, 1-Methoxy-1H-indole-3-carboxaldehyde, NSC708490, 1-Methoxy-3-carbaldehyde, 1-Methoxy-3-formylindole, SCHEMBL672377, 1-methoxy-3-indolecarbaldehyde, CHEMBL1969780, DTXSID50327976, CHEBI:173473, NSC-708490, NCI60_038422, DB-226269, 1-Methoxy-1H-indole-3-carboxaldehyde, 9CI, EN300-8108217, Q63409863, Z1255366341, 881-660-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 31.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | O=Cccncc5cccc6))))))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Description | 1-methoxy-1h-indole-3-carboxaldehyde is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 1-methoxy-1h-indole-3-carboxaldehyde is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-methoxy-1h-indole-3-carboxaldehyde can be found in root vegetables, which makes 1-methoxy-1h-indole-3-carboxaldehyde a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxyindole-3-carbaldehyde |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | NFGIENSPALNOON-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 1-Methoxy-1H-indole-3-carboxaldehyde, 9ci, 1-Methoxy-3-formylindole, 1-methoxyindole-3-carbaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cn(c)OC |
| Compound Name | 1-methoxy-1H-indole-3-carbaldehyde |
| Kingdom | Organic compounds |
| Exact Mass | 175.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.063 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 175.18 |
| 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 |
| Inchi | InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3 |
| Smiles | CON1C=C(C2=CC=CC=C21)C=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all