A1BHJ
Summary
| Name: | (2E)-3-{4-[(1R,3R)-2-(bicyclo[1.1.1]pentan-1-yl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl}prop-2-enoic acid |
| Formula: | C26 H24 F2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 434.478 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2E)-3-{4-[(1R,3R)-2-(bicyclo[1.1.1]pentan-1-yl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl}prop-2-enoic acid |
| OpenEye OEToolkits | 3.1.0.0 | (~{E})-3-[4-[(1~{R},3~{R})-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-bis(fluoranyl)phenyl]prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)/C=C/c1cc(F)c(c(F)c1)C1c2[NH]c3ccccc3c2CC(C)N1C12CC(C1)C2 |
| InChI | InChI | 1.06 | InChI=1S/C26H24F2N2O2/c1-14-8-18-17-4-2-3-5-21(17)29-24(18)25(30(14)26-11-16(12-26)13-26)23-19(27)9-15(10-20(23)28)6-7-22(31)32/h2-7,9-10,14,16,25,29H,8,11-13H2,1H3,(H,31,32)/b7-6+/t14-,16-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | HGFYTUMJTQXEII-DOKAAIGPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1C45CC(C4)C5)c6c(F)cc(\C=C\C(O)=O)cc6F |
| SMILES | CACTVS | 3.385 | C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C45CC(C4)C5)c6c(F)cc(C=CC(O)=O)cc6F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1C45CC(C4)C5)c6c(cc(cc6F)/C=C/C(=O)O)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1Cc2c3ccccc3[nH]c2C(N1C45CC(C4)C5)c6c(cc(cc6F)C=CC(=O)O)F |
