[3-[2-(2-Chloroanilino)-2-oxo-ethyl]indol-1-yl] benzoate
PubChem CID: 141490318
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| Compound Synonyms | CHEMBL4778907, [3-[2-(2-chloroanilino)-2-oxo-ethyl]indol-1-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 60.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[2-(2-chloroanilino)-2-oxoethyl]indol-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C23H17ClN2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWPTZTXWUQUMQK-UHFFFAOYSA-N |
| Fcsp3 | 0.0434782608695652 |
| Logs | -5.301 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.325 |
| Compound Name | [3-[2-(2-Chloroanilino)-2-oxo-ethyl]indol-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.093 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 404.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.125050668965517 |
| Inchi | InChI=1S/C23H17ClN2O3/c24-19-11-5-6-12-20(19)25-22(27)14-17-15-26(21-13-7-4-10-18(17)21)29-23(28)16-8-2-1-3-9-16/h1-13,15H,14H2,(H,25,27) |
| Smiles | C1=CC=C(C=C1)C(=O)ON2C=C(C3=CC=CC=C32)CC(=O)NC4=CC=CC=C4Cl |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients