5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole
PubChem CID: 11778693
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDCXIQBZUKFYBG-JKSUJKDBSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.397 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.751 |
| Compound Name | 5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 285.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6722422571428566 |
| Inchi | InChI=1S/C18H23NO2/c1-17(2)15(20-17)8-11-5-6-14-13(7-11)12(10-19-14)9-16-18(3,4)21-16/h5-7,10,15-16,19H,8-9H2,1-4H3/t15-,16+/m0/s1 |
| Smiles | CC1([C@@H](O1)CC2=CC3=C(C=C2)NC=C3C[C@@H]4C(O4)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients