XN6
Summary
| Name: | 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
| Formula: | C20 H21 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 368.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[4-(carbamimidamidomethyl)-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H21FN4O2/c1-10(2)13-4-3-5-14-16(18(19(26)27)25-17(13)14)11-6-7-12(15(21)8-11)9-24-20(22)23/h3-8,10,25H,9H2,1-2H3,(H,26,27)(H4,22,23,24) |
| InChIKey | InChI | 1.06 | SRELBQAISIRQJL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N)=N)c(F)c3 |
| SMILES | CACTVS | 3.385 | CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(N)=N)c(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCc1ccc(cc1F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=N)N)C(=O)O |
