1-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one
PubChem CID: 10062382
Connections displayed (default: 10).
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| Topological Polar Surface Area | 45.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H21NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGBKCUMWSZGGMZ-QGZVFWFLSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.772 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.583 |
| Compound Name | 1-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.157 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 283.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.012543057142856 |
| Inchi | InChI=1S/C18H21NO2/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17-18(3,4)21-17/h5-8,10,17,19H,9H2,1-4H3/t17-/m1/s1 |
| Smiles | CC(=CC(=O)C1=CC2=C(C=C1)NC=C2C[C@@H]3C(O3)(C)C)C |
| Nring | 3.0 |
| 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