A1AOX
Summary
| Name: | N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide |
| Formula: | C32 H32 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 492.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-{6-ethyl-2-[(R)-[(3R)-2-hydroxy-5-oxo-3-phenylcyclopent-1-en-1-yl](phenyl)methyl]-1H-indol-3-yl}ethyl)acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-[6-ethyl-2-[(~{R})-[(3~{R})-2-oxidanyl-5-oxidanylidene-3-phenyl-cyclopenten-1-yl]-phenyl-methyl]-1~{H}-indol-3-yl]ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(=O)NCCc1c2ccc(cc2[NH]c1C(c1ccccc1)C1=C(O)C(CC1=O)c1ccccc1)CC |
| InChI | InChI | 1.06 | InChI=1S/C32H32N2O3/c1-3-21-14-15-24-25(16-17-33-20(2)35)31(34-27(24)18-21)29(23-12-8-5-9-13-23)30-28(36)19-26(32(30)37)22-10-6-4-7-11-22/h4-15,18,26,29,34,37H,3,16-17,19H2,1-2H3,(H,33,35)/t26-,29-/m1/s1 |
| InChIKey | InChI | 1.06 | SJYIALVXBLPOFM-GGXMVOPNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[C@H](c3ccccc3)C4=C(O)[C@H](CC4=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CCc1ccc2c(CCNC(C)=O)c([nH]c2c1)[CH](c3ccccc3)C4=C(O)[CH](CC4=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)[C@H](c3ccccc3)C4=C([C@H](CC4=O)c5ccccc5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc2c(c1)[nH]c(c2CCNC(=O)C)C(c3ccccc3)C4=C(C(CC4=O)c5ccccc5)O |
