Brassicanal A
PubChem CID: 443054
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| Compound Synonyms | Brassicanal A, 2-methylsulfanyl-1H-indole-3-carbaldehyde, 113866-44-7, C11048, 2-(Methylthio)-1H-indole-3-carbaldehyde, AC1L9DYB, CTK8G6028, CHEBI:3167, DTXSID701317621, 2-Sulphanyl-1H-indole-3-carbaldehyde, Q27105970 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CSc[nH]ccc5C=O)))cccc6 |
| 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 | 197.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylsulfanyl-1H-indole-3-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NOS |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | QSSMEVWVRIEBSR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | brassicanal a |
| Esol Class | Soluble |
| Functional Groups | cC=O, cSC, c[nH]c |
| Compound Name | Brassicanal A |
| Exact Mass | 191.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.04 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 191.25 |
| 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/C10H9NOS/c1-13-10-8(6-12)7-4-2-3-5-9(7)11-10/h2-6,11H,1H3 |
| Smiles | CSC1=C(C2=CC=CC=C2N1)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 Napus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15202903 - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729