3-(3-Chloro-4-pyridyl)-1-hydroxy-1-(1-propoxyindol-3-yl)propan-2-one
PubChem CID: 155925058
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| Compound Synonyms | CHEMBL4776779, 3-(3-chloro-4-pyridyl)-1-hydroxy-1-(1-propoxyindol-3-yl)propan-2-one |
|---|---|
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-chloropyridin-4-yl)-1-hydroxy-1-(1-propoxyindol-3-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H19ClN2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YECVWFUDRYDSNA-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -4.108 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.209 |
| Compound Name | 3-(3-Chloro-4-pyridyl)-1-hydroxy-1-(1-propoxyindol-3-yl)propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.264315 |
| Inchi | InChI=1S/C19H19ClN2O3/c1-2-9-25-22-12-15(14-5-3-4-6-17(14)22)19(24)18(23)10-13-7-8-21-11-16(13)20/h3-8,11-12,19,24H,2,9-10H2,1H3 |
| Smiles | CCCON1C=C(C2=CC=CC=C21)C(C(=O)CC3=C(C=NC=C3)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients