A1EQI
Summary
| Name: | 2-chloranyl-4-[[(3R)-1-[(3S)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]amino]benzoic acid |
| Formula: | C23 H26 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 460.929 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-chloranyl-4-[[(3~{R})-1-[(3~{S})-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H26ClFN4O3/c1-3-26-19-10-13(25)9-17-20(19)28-22(32)23(17,2)29-8-4-5-15(12-29)27-14-6-7-16(21(30)31)18(24)11-14/h6-7,9-11,15,26-27H,3-5,8,12H2,1-2H3,(H,28,32)(H,30,31)/t15-,23+/m1/s1 |
| InChIKey | InChI | 1.06 | IVLYNRUVQRISEI-CMJOXMDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNc1cc(F)cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(C(O)=O)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | CCNc1cc(F)cc2c1NC(=O)[C]2(C)N3CCC[CH](C3)Nc4ccc(C(O)=O)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCNc1cc(cc2c1NC(=O)[C@@]2(C)N3CCC[C@H](C3)Nc4ccc(c(c4)Cl)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCNc1cc(cc2c1NC(=O)C2(C)N3CCCC(C3)Nc4ccc(c(c4)Cl)C(=O)O)F |
