Neochinulin A
PubChem CID: 11278744
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| Compound Synonyms | Neochinulin A, CHEMBL3810305, SCHEMBL20800084, (6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
|---|---|
| Topological Polar Surface Area | 74.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H21N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYRPIYZIAHOECW-GDNBJRDFSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.836 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.737 |
| Compound Name | Neochinulin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.163 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 323.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.431955199999999 |
| Inchi | InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10- |
| Smiles | CC1C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients