(E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol
PubChem CID: 162850257
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| Topological Polar Surface Area | 48.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUPGYGJDPXEHAE-ZNFPLGDCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.853 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.644 |
| Compound Name | (E)-4-[3-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-2-yl]-2-methylbut-3-en-2-ol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5525422571428567 |
| Inchi | InChI=1S/C18H23NO2/c1-17(2,20)10-9-15-13(11-16-18(3,4)21-16)12-7-5-6-8-14(12)19-15/h5-10,16,19-20H,11H2,1-4H3/b10-9+/t16-/m1/s1 |
| Smiles | CC1([C@H](O1)CC2=C(NC3=CC=CC=C32)/C=C/C(C)(C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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