ethyl 3-[3-chloro-2,5-dioxo-4-[3-(pyrrolidine-1-carbonyl)anilino]pyrrol-1-yl]benzoate
Formula:C24H22N3O5Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
ethyl 3-[3-chloro-2,5-dioxo-4-[3-(pyrrolidine-1-carbonyl)anilino]pyrrol-1-yl]benzoate is a drug-like molecule.
| MolName | ethyl 3-[3-chloro-2,5-dioxo-4-[3-(pyrrolidine-1-carbonyl)anilino]pyrrol-1-yl]benzoate |
| MolecularFormula | C24H22N3O5Cl |
| Smiles | CCOC(c1cccc(N(C(C(Nc2cc(C(N3CCCC3)=O)ccc2)=C2Cl)=O)C2=O)c1)=O |
| InChI | InChI=1S/C24H22ClN3O5/c1-2-33-24(32)16-8-6-10-18(14-16)28-22(30)19(25)20(23(28)31)26-17-9-5-7-15(13-17)21(29)27-11-3-4-12-27/h5-10,13-14,26H,2-4,11-12H2,1H3 |
| InChIK | NVHMQXYIJWXKGF-UHFFFAOYSA-N |
| TotalMolweight | 467.908 |
| Molweight | 467.908 |
| MonoisotopicMass | 467.124799 |
| CLogP | 3.1403 |
| CLogS | -4.965 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 338.48 |
| Relative PSA | 0.23848 |
| PolarSurfaceArea | 96.02 |
| Druglikeness | -0.27781 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 2 |
| StereoCon |
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1 - ethyl 3-[3-chloro-2,5-dioxo-4-[3-(pyrrolidine-1-carbonyl)anilino]pyrrol-1-yl]benzoate | 2 - ethyl 3-[3-chloro-2,5-dioxo-4-[3-(pyrrolidine-1-carbonyl)anilino]pyrrol-1-yl]benzoate
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