1MT
Summary
| Name: | (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| Formula: | C25 H29 Cl2 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 507.428 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| OpenEye OEToolkits | 1.7.6 | (2'R,3R,3'S,5'S)-N-(2-azanylethyl)-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-2-oxidanylidene-spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1F)C4C(C(=O)NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,11,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | FNYZLFJBIYJBIK-MZFHRINRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN |
| SMILES | CACTVS | 3.370 | CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NCCN)c4cccc(c4F)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN)c4cccc(c4F)Cl |
