LVH
Summary
| Name: | (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid |
| Formula: | C26 H27 F3 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 456.5 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | QGICMPFWBJJTDL-OEFSXXAWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F |
| SMILES | CACTVS | 3.385 | C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)(C)c4c(cc(cc4F)C=CC(=O)O)F |
