(3-(3-Methyl-1-oxo-2-butenyl))1h indole
PubChem CID: 11805712
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL15577111, (3-(3-methyl-1-oxo-2-butenyl))1h indole, 1-(1H-INDOL-3-YL)-3-METHYLBUT-2-EN-1-ONE |
|---|---|
| Topological Polar Surface Area | 32.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1H-indol-3-yl)-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C13H13NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGSPKBQWDJNJLS-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.666 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.969 |
| Compound Name | (3-(3-Methyl-1-oxo-2-butenyl))1h indole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 199.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3907686 |
| Inchi | InChI=1S/C13H13NO/c1-9(2)7-13(15)11-8-14-12-6-4-3-5-10(11)12/h3-8,14H,1-2H3 |
| Smiles | CC(=CC(=O)C1=CNC2=CC=CC=C21)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Canum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Opuntia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Hancei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Lasiantha (Plant) Rel Props:Source_db:cmaup_ingredients