(3aR,7aS)-3a-hydroxy-1-(3-phenylprop-2-enoyl)-2,3,7,7a-tetrahydroindol-6-one
PubChem CID: 163013965
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| Topological Polar Surface Area | 57.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,7aS)-3a-hydroxy-1-(3-phenylprop-2-enoyl)-2,3,7,7a-tetrahydroindol-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C17H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIDUMOBEKYKEKW-RDJZCZTQSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3aR,7aS)-3a-hydroxy-1-(3-phenylprop-2-enoyl)-2,3,7,7a-tetrahydroindol-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 283.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2589559714285707 |
| Inchi | InChI=1S/C17H17NO3/c19-14-8-9-17(21)10-11-18(15(17)12-14)16(20)7-6-13-4-2-1-3-5-13/h1-9,15,21H,10-12H2/t15-,17-/m0/s1 |
| Smiles | C1CN([C@@H]2[C@@]1(C=CC(=O)C2)O)C(=O)C=CC3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients