2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
Formula:C20H15N3O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid |
| MolecularFormula | C20H15N3O3 |
| Smiles | N#C/C(/C(Nc1ccccc1)=O)=C/c1cn(CC(O)=O)c2c1cccc2 |
| InChI | InChI=1S/C20H15N3O3/c21-11-14(20(26)22-16-6-2-1-3-7-16)10-15-12-23(13-19(24)25)18-9-5-4-8-17(15)18/h1-10,12H,13H2,(H,22,26)(H,24,25) |
| InChIK | FNCNQQRAGRUAGW-UHFFFAOYSA-N |
| TotalMolweight | 345.357 |
| Molweight | 345.357 |
| MonoisotopicMass | 345.111342 |
| CLogP | 2.1402 |
| CLogS | -3.438 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 270.31 |
| Relative PSA | 0.26292 |
| PolarSurfaceArea | 95.12 |
| Druglikeness | -5.8702 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid | 2 - 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
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