7HC
Summary
| Name: | (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| Formula: | C29 H34 Cl2 F N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 562.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (2'~{R},3~{R},3'~{S},5'~{S})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-~{N}-(4-oxidanylcyclohexyl)-2-oxidanylidene-spiro[1~{H}-indole-3,4'-pyrrolidine]-2'-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5C3(C(c1c(F)c(ccc1)Cl)C(C(NC2CCC(O)CC2)=O)NC3CC(C)(C)C)c4c(cc(cc4)Cl)N5 |
| InChI | InChI | 1.03 | InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1 |
| InChIKey | InChI | 1.03 | IDKAKZRYYDCJDU-HBMMIIHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[C@@H]5CC[C@@H](O)CC5 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)N[CH]5CC[CH](O)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NC4CCC(CC4)O)c5cccc(c5F)Cl |
