LTJ
Summary
| Name: | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide |
| Formula: | C20 H25 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 372.437 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(3S)-3-{[(2E)-but-2-enoyl]amino}piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{S})-3-[[(~{E})-but-2-enoyl]amino]piperidin-1-yl]-5-fluoranyl-2,3-dimethyl-1~{H}-indole-7-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(CCCN(c1c2c(c(cc1F)C(=O)N)nc(C)c2C)C3)NC(C=[C@H]C)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H25FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h4,6,9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/b6-4+/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | BCSXUDNOTSZTNK-BPJJOFIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23 |
| SMILES | CACTVS | 3.385 | CC=CC(=O)N[CH]1CCCN(C1)c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/C(=O)N[C@H]1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=CC(=O)NC1CCCN(C1)c2c(cc(c3c2c(c([nH]3)C)C)C(=O)N)F |
