(2S)-3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
PubChem CID: 9994238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 56.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C18H25NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHXUPHMRPMPQGJ-KRWDZBQOSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.154 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.304 |
| Compound Name | (2S)-3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 287.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8455414571428572 |
| Inchi | InChI=1S/C18H25NO2/c1-12(2)5-6-13-7-8-15-14(11-19-16(15)9-13)10-17(20)18(3,4)21/h5,7-9,11,17,19-21H,6,10H2,1-4H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1)C(=CN2)C[C@@H](C(C)(C)O)O)C |
| Nring | 2.0 |
| 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