1TZ
Summary
| Name: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide |
| Synonyms: | (2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide |
| Formula: | C21 H24 N4 O |
| Formal charge: | 0 |
| Formula weight: | 348.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-amino-3-(1H-indol-3-yl)-N'-[(E)-(2,4,6-trimethylphenyl)methylidene]propanehydrazide (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3 |
| InChI | InChI | 1.03 | InChI=1S/C21H24N4O/c1-13-8-14(2)18(15(3)9-13)12-24-25-21(26)19(22)10-16-11-23-20-7-5-4-6-17(16)20/h4-9,11-12,19,23H,10,22H2,1-3H3,(H,25,26)/b24-12+/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | KKEDWXLWEPQNQM-OGBFJMLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C |
