(-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one
PubChem CID: 11658413
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| Compound Synonyms | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one, 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile, MLS003593147, SCHEMBL16432816, CHEBI:169629, 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile, SMR002239255, 2-(3-hydroxy-2-oxoindolin-3-yl) acetonitrile |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCCO)C=O)Ncc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from brassicas inoculated with Pseudomonas cichorii. (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one is found in brassicas. |
| Scaffold Graph Node Level | OC1CC2CCCCC2N1 |
| Classyfire Subclass | Indolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8N2O2 |
| Scaffold Graph Node Bond Level | O=C1Cc2ccccc2N1 |
| Inchi Key | IXOBWMNTICTXOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-3-cyanomethyl-3-hydroxy-1h-indol-2(3h)-one |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, cNC(C)=O |
| Compound Name | (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one |
| Kingdom | Organic compounds |
| Exact Mass | 188.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) |
| Smiles | C1=CC=C2C(=C1)C(C(=O)N2)(CC#N)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolines |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729