3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(3-methylbut-2-enyl)-1H-indole
PubChem CID: 10061637
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 28.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | KOFIOGYJBGNOJC-QGZVFWFLSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(3-methylbut-2-enyl)-1H-indole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 269.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 269.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 269.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-5-(3-methylbut-2-enyl)-1H-indole |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.445705599999999 |
| Inchi | InChI=1S/C18H23NO/c1-12(2)5-6-13-7-8-16-15(9-13)14(11-19-16)10-17-18(3,4)20-17/h5,7-9,11,17,19H,6,10H2,1-4H3/t17-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1)NC=C2C[C@@H]3C(O3)(C)C)C |
| Xlogp | 4.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H23NO |
- 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