Ytwqdqxqxnahqj-rdjzcztqsa-
PubChem CID: 14565317
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| Compound Synonyms | SCHEMBL4614487, YTWQDQXQXNAHQJ-RDJZCZTQSA-, InChI=1/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2'S,3S)-2-oxo-2'-(3-oxopentyl)spiro[1H-indole-3,3'-pyrrolidine]-1'-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H20N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTWQDQXQXNAHQJ-RDJZCZTQSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.601 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.811 |
| Compound Name | Ytwqdqxqxnahqj-rdjzcztqsa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.147 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.292237781818182 |
| Inchi | InChI=1S/C17H20N2O3/c1-2-12(21)7-8-15-17(9-10-19(15)11-20)13-5-3-4-6-14(13)18-16(17)22/h3-6,11,15H,2,7-10H2,1H3,(H,18,22)/t15-,17-/m0/s1 |
| Smiles | CCC(=O)CC[C@H]1[C@]2(CCN1C=O)C3=CC=CC=C3NC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients