(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
PubChem CID: 155520886
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| Compound Synonyms | CHEMBL4449449 |
|---|---|
| Topological Polar Surface Area | 73.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H16N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSXJDMGJJARZQV-FUQNDXKWSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.156 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.834 |
| Compound Name | (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1789575999999995 |
| Inchi | InChI=1S/C19H16N2O3/c1-2-11(10-22)14-9-16-17-13(7-8-21(16)19(24)18(14)23)12-5-3-4-6-15(12)20-17/h2-6,9-10,20,23H,7-8H2,1H3/b11-2- |
| Smiles | C/C=C(/C=O)\C1=C(C(=O)N2CCC3=C(C2=C1)NC4=CC=CC=C34)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients