DI1
Summary
| Name: | 4-[(4-ethylpiperazin-1-yl)methyl]-n-{4-methyl-3-[(2-oxo-2,3-dihydro-1h-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide |
| Formula: | C30 H31 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 552.587 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(4-ethylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(2-oxo-2,3-dihydro-1H-indol-5-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide |
| OpenEye OEToolkits | 1.9.2 | 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxidanylidene-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5Nc4c(cc(Oc1c(ccc(c1)NC(=O)c2ccc(c(c2)C(F)(F)F)CN3CCN(CC)CC3)C)cc4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38) |
| InChIKey | InChI | 1.03 | AOZPVMOOEJAZGK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3 |
| SMILES | CACTVS | 3.385 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Oc4ccc5NC(=O)Cc5c4)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(c(c3)Oc4ccc5c(c4)CC(=O)N5)C |
