Indole-3-acetaldehyde
PubChem CID: 800
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| Compound Synonyms | 2-(1H-indol-3-yl)acetaldehyde, 2591-98-2, indole-3-acetaldehyde, Indoleacetaldehyde, 1H-indole-3-acetaldehyde, indol-3-ylacetaldehyde, Tryptaldehyde, 1H-Indol-3-ylacetaldehyde, 2-(indol-3-yl)acetaldehyde, indole acetaldehyde, A346H8E8WU, CCRIS 5808, (indol-3-yl)acetaldehyde, 2-(3-Indolyl)acetaldehyde, CHEBI:18086, DTXSID90180582, indoleacetaldehydes, UNII-A346H8E8WU, 1H-Indol-3-ylacetaldehyde #, SCHEMBL107104, CHEBI:24823, DTXCID30103073, MSK157407, AKOS006237176, AB02302, 1ST157407, DB-265285, C00637, EN300-1601797, 3AA2B26B-6E90-473F-AE5E-CBF2BB1ACB49, Q27102813 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | O=CCcc[nH]cc5cccc6 |
| Heavy Atom Count | 12.0 |
| Pathway Kegg Map Id | map00380 |
| Classyfire Class | Indoles and derivatives |
| Description | Indoleacetaldehyde is a substrate for Retina-specific copper amine oxidase, Aldehyde dehydrogenase X (mitochondrial), Amine oxidase B, Amiloride-sensitive amine oxidase, Aldehyde dehydrogenase (mitochondrial), Fatty aldehyde dehydrogenase, 4-trimethylaminobutyraldehyde dehydrogenase, Aldehyde dehydrogenase (dimeric NADP-preferring), Aldehyde dehydrogenase family 7 member A1, Amine oxidase A, Aldehyde dehydrogenase 1A3 and Membrane copper amine oxidase. [HMDB]. 1H-Indole-3-acetaldehyde is found in many foods, some of which are oil palm, rowanberry, cherimoya, and japanese persimmon. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P27338, P21397, P49189, P49419, P47895, P05091, P51648, P30837, P19801 |
| Iupac Name | 2-(1H-indol-3-yl)acetaldehyde |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHOOUMGHGSPMGR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 1H-indol-3-Ylacetaldehyde, 2-(3-Indolyl)acetaldehyde, 2-(indol-3-yl)Acetaldehyde, 3-(Formylmethyl)indole, b-Indolylacetaldehyde, indol-3-Ylacetaldehyde, Indole-3-acetaldehyde, Indoleacetaldehyde, Skototenin, Tryptaldehyde, 1H-Indole-3-acetaldehyde, indole-3-acetaldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=O, c[nH]c |
| Compound Name | Indole-3-acetaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 159.18 |
| 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 | -2.1004655999999997 |
| Inchi | InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 4. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all