(2Z)-2-[(4S)-4-[1-(1H-indol-2-yl)ethenyl]-1-methylpiperidin-3-ylidene]ethanol
PubChem CID: 101741721
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| Compound Synonyms | CHEMBL5281408 |
|---|---|
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2Z)-2-[(4S)-4-[1-(1H-indol-2-yl)ethenyl]-1-methylpiperidin-3-ylidene]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H22N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBQBLPKOVYSSJR-WPBGYSLVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.004 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.271 |
| Compound Name | (2Z)-2-[(4S)-4-[1-(1H-indol-2-yl)ethenyl]-1-methylpiperidin-3-ylidene]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 282.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.316442257142857 |
| Inchi | InChI=1S/C18H22N2O/c1-13(16-7-9-20(2)12-15(16)8-10-21)18-11-14-5-3-4-6-17(14)19-18/h3-6,8,11,16,19,21H,1,7,9-10,12H2,2H3/b15-8+/t16-/m1/s1 |
| Smiles | CN1CC[C@@H](/C(=C/CO)/C1)C(=C)C2=CC3=CC=CC=C3N2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients