N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
Formula:C22H17N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-2-pyrrol-1-ylbenzamide |
| MolecularFormula | C22H17N5O |
| Smiles | N#CCn1c(cccc2)c2c(/C=N\NC(c(cccc2)c2-n2cccc2)=O)c1 |
| InChI | InChI=1S/C22H17N5O/c23-11-14-27-16-17(18-7-1-3-9-20(18)27)15-24-25-22(28)19-8-2-4-10-21(19)26-12-5-6-13-26/h1-10,12-13,15-16H,14H2,(H,25,28) |
| InChIK | HOGXERWHQSTZRF-UHFFFAOYSA-N |
| TotalMolweight | 367.411 |
| Molweight | 367.411 |
| MonoisotopicMass | 367.14331 |
| CLogP | 3.0603 |
| CLogS | -6.375 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 295.22 |
| Relative PSA | 0.21445 |
| PolarSurfaceArea | 75.11 |
| Druglikeness | 1.8855 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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