6SS
Summary
| Name: | (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one |
| Formula: | C27 H26 Cl2 F N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 514.419 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H26Cl2FN3O2/c1-3-35-18-7-4-6-16(12-18)14-33-15(2)25(31)23(19-8-5-9-21(29)24(19)30)27(33)20-11-10-17(28)13-22(20)32-26(27)34/h4-13,15,23,25H,3,14,31H2,1-2H3,(H,32,34)/t15-,23-,25+,27+/m0/s1 |
| InChIKey | InChI | 1.03 | VTZPRLPCZBTKSH-VFICKSILSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3cccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1 |
| SMILES | CACTVS | 3.385 | CCOc1cccc(CN2[CH](C)[CH](N)[CH](c3cccc(Cl)c3F)[C]24C(=O)Nc5cc(Cl)ccc45)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CCOc1cccc(c1)CN2[C@H]([C@H]([C@@H]([C@@]23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | CCOc1cccc(c1)CN2C(C(C(C23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C |
