3-isothiocyanato-4-methoxy-1H-indol-5-ol
PubChem CID: 16102149
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| Compound Synonyms | Rapalexin B, 3-isothiocyanato-4-methoxy-1H-indol-5-ol |
|---|---|
| Topological Polar Surface Area | 89.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | RIANPHYYVJUMIF-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Compound Name | 3-isothiocyanato-4-methoxy-1H-indol-5-ol |
| Description | Rapalexin b is a member of the class of compounds known as hydroxyindoles. Hydroxyindoles are organic compounds containing an indole moiety that carries a hydroxyl group. Rapalexin b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rapalexin b can be found in chinese cabbage, which makes rapalexin b a potential biomarker for the consumption of this food product. |
| Exact Mass | 220.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.031 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-isothiocyanato-4-methoxy-1H-indol-5-ol |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H8N2O2S/c1-14-10-8(13)3-2-6-9(10)7(4-11-6)12-5-15/h2-4,11,13H,1H3 |
| Smiles | COC1=C(C=CC2=C1C(=CN2)N=C=S)O |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H8N2O2S |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all