M53
Summary
| Name: | tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate |
| Formula: | C23 H22 F3 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 517.46 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl {(3R)-3-[(1H-tetrazol-5-yl)carbamoyl]-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indol-3-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(3~{R})-3-(1~{H}-1,2,3,4-tetrazol-5-ylcarbamoyl)-1-[3-(trifluoromethyl)phenyl]carbonyl-2~{H}-indol-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nnn[NH]1)C1(NC(=O)OC(C)(C)C)CN(C(=O)c2cccc(c2)C(F)(F)F)c2ccccc21 |
| InChI | InChI | 1.03 | InChI=1S/C23H22F3N7O4/c1-21(2,3)37-20(36)28-22(18(35)27-19-29-31-32-30-19)12-33(16-10-5-4-9-15(16)22)17(34)13-7-6-8-14(11-13)23(24,25)26/h4-11H,12H2,1-3H3,(H,28,36)(H2,27,29,30,31,32,35)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | RFHIEPXMXRQDKW-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C]1(CN(C(=O)c2cccc(c2)C(F)(F)F)c3ccccc13)C(=O)Nc4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@]1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC1(CN(c2c1cccc2)C(=O)c3cccc(c3)C(F)(F)F)C(=O)Nc4[nH]nnn4 |
