(1'S,2'R,3R,7'R,9'S)-6'-acetylspiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-2-one
PubChem CID: 118715167
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3338249 |
|---|---|
| Topological Polar Surface Area | 67.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'S,2'R,3R,7'R,9'S)-6'-acetylspiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H20N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSICBRBQQCJWKS-NRFYBKFNSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.197 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.693 |
| Compound Name | (1'S,2'R,3R,7'R,9'S)-6'-acetylspiro[1H-indole-3,10'-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-ene]-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3607560000000003 |
| Inchi | InChI=1S/C19H20N2O3/c1-10(22)12-8-24-9-13-11(12)6-17-19(7-16(13)20-17)14-4-2-3-5-15(14)21-18(19)23/h2-5,8,11,13,16-17,20H,6-7,9H2,1H3,(H,21,23)/t11-,13+,16-,17-,19+/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@@]4(C[C@@H]2N3)C5=CC=CC=C5NC4=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients