(2R)-1-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-methylbutane-2,3-diol
PubChem CID: 10357624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-1-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-methylbutane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HXYYXPJRHVMUQY-CVEARBPZSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.343 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.428 |
| Compound Name | (2R)-1-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-methylbutane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.183 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 303.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0798196727272726 |
| Inchi | InChI=1S/C18H25NO3/c1-17(2,21)15(20)9-12-10-19-14-6-5-11(7-13(12)14)8-16-18(3,4)22-16/h5-7,10,15-16,19-21H,8-9H2,1-4H3/t15-,16+/m1/s1 |
| Smiles | CC1([C@@H](O1)CC2=CC3=C(C=C2)NC=C3C[C@H](C(C)(C)O)O)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