3-(3-Chloro-4-pyridyl)-1-(1-propoxyindol-3-yl)propane-1,2-dione
PubChem CID: 155924812
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| Compound Synonyms | CHEMBL4797250, 3-(3-chloro-4-pyridyl)-1-(1-propoxyindol-3-yl)propane-1,2-dione |
|---|---|
| Topological Polar Surface Area | 61.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3-chloropyridin-4-yl)-1-(1-propoxyindol-3-yl)propane-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H17ClN2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTBIGSWLOKQQFR-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.85 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.457 |
| Compound Name | 3-(3-Chloro-4-pyridyl)-1-(1-propoxyindol-3-yl)propane-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.093 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.415615799999999 |
| Inchi | InChI=1S/C19H17ClN2O3/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/h3-8,11-12H,2,9-10H2,1H3 |
| Smiles | CCCON1C=C(C2=CC=CC=C21)C(=O)C(=O)CC3=C(C=NC=C3)Cl |
| 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