4-Methoxyindole-3-aldehyde
PubChem CID: 146229
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| Compound Synonyms | 90734-97-7, 4-Methoxyindole-3-carboxaldehyde, 4-methoxy-1H-indole-3-carbaldehyde, 3-Formyl-4-methoxyindole, 4-Methoxyindole-3-aldehyde, 1H-Indole-3-carboxaldehyde, 4-methoxy-, 4-METHOXYINDOLE-3-CARBALDEHYDE, MFCD00152191, DTXSID50238250, 4-METHOXY-3-INDOLECARBOXALDEHYDE, SCHEMBL1337138, 3-Formyl-4-methoxy-1H-indole, DTXCID70160741, CHEBI:181462, GDVCEQRAPMIJBG-UHFFFAOYSA-N, CL3466, STK360767, AKOS005258813, AB04048, AC-23274, AS-45961, SY056970, 4-methoxyindole-3-carboxaldehyde, AldrichCPR, CS-0141833, EN300-96751, Q63393178, Z3225948898 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COcccccc6cC=O))c[nH]5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-1H-indole-3-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | GDVCEQRAPMIJBG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-methoxyindole-3-aldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O, cOC, c[nH]c |
| Compound Name | 4-Methoxyindole-3-aldehyde |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3 |
| Smiles | COC1=CC=CC2=C1C(=CN2)C=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3331681