YIR
Summary
| Name: | (E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE |
| Formula: | C20 H19 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 405.41 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(5E)-5-(carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide |
| OpenEye OEToolkits | 1.7.2 | N-[(5E)-5-(carbamimidoylhydrazinylidene)-7,8-dihydro-6H-naphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3\C(=N\NC(=[N@H])N)CCCc3c4 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)N/N=C/1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc/12 |
| SMILES | CACTVS | 3.370 | NC(=N)NN=C1CCCc2cc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(\N)/N/N=C/1\CCCc2c1ccc(c2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc2cc([nH]c2c(c1)[N+](=O)[O-])C(=O)Nc3ccc4c(c3)CCCC4=NNC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+ |
| InChIKey | InChI | 1.03 | CFOWEKJDEFRRLQ-MFKUBSTISA-N |
