(5E)-3-[(4-chlorophenyl)methyl]-5-[(1-prop-2-ynylindol-3-yl)methylidene]imidazolidine-2,4-dione
Formula:C22H16N3O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-3-[(4-chlorophenyl)methyl]-5-[(1-prop-2-ynylindol-3-yl)methylidene]imidazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[(4-chlorophenyl)methyl]-5-[(1-prop-2-ynylindol-3-yl)methylidene]imidazolidine-2,4-dione |
| MolecularFormula | C22H16N3O2Cl |
| Smiles | C#CCn1c(cccc2)c2c(/C=C(\C(N2Cc(cc3)ccc3Cl)=O)/NC2=O)c1 |
| InChI | InChI=1S/C22H16ClN3O2/c1-2-11-25-14-16(18-5-3-4-6-20(18)25)12-19-21(27)26(22(28)24-19)13-15-7-9-17(23)10-8-15/h1,3-10,12,14H,11,13H2,(H,24,28) |
| InChIK | REMLTVGIRMZJOP-UHFFFAOYSA-N |
| TotalMolweight | 389.841 |
| Molweight | 389.841 |
| MonoisotopicMass | 389.093104 |
| CLogP | 3.1944 |
| CLogS | -4.95 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 292.04 |
| Relative PSA | 0.16422 |
| PolarSurfaceArea | 54.34 |
| Druglikeness | 5.1018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 5-methylene-imidazolidine-2,4-dione |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (5E)-3-[(4-chlorophenyl)methyl]-5-[(1-prop-2-ynylindol-3-yl)methylidene]imidazolidine-2,4-dione | 2 - (5E)-3-[(4-chlorophenyl)methyl]-5-[(1-prop-2-ynylindol-3-yl)methylidene]imidazolidine-2,4-dione
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