W3F
Summary
| Name: | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
| Formula: | C30 H27 F N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 542.558 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(4-{[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{Z})-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-3-[[4-[[(2~{S})-2-(furan-2-yl)-2-oxidanyl-ethanoyl]amino]-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-1~{H}-indole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)C(O)c1ccco1 |
| InChI | InChI | 1.06 | InChI=1S/C30H27FN4O5/c1-15-24(32-17(3)26(15)35-30(39)27(36)25-5-4-12-40-25)14-22-21-13-19(8-11-23(21)34-29(22)38)28(37)33-16(2)18-6-9-20(31)10-7-18/h4-14,16,27,32,36H,1-3H3,(H,33,37)(H,34,38)(H,35,39)/b22-14-/t16-,27+/m1/s1 |
| InChIKey | InChI | 1.06 | XSBCFLGDNDHVIP-ZQAWARHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@@H](O)c4occc4)c3C)/c2c1)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH](O)c4occc4)c3C)c2c1)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1NC(=O)[C@H](c2ccco2)O)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1NC(=O)C(c2ccco2)O)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F |
