F3D
Summary
Name: | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide |
Formula: | C31 H36 N4 O2 |
Formal charge: | 0 |
Formula weight: | 496.643 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide |
OpenEye OEToolkits | 2.0.6 | 4-[2-[4-[(~{E})-1-(1~{H}-indazol-5-yl)-2-phenyl-but-1-enyl]phenoxy]ethylamino]-~{N},~{N}-dimethyl-butanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(/C(c1ccccc1)=C(/c2ccc(cc2)OCCNCCCC(N(C)C)=O)c3ccc4nncc4c3)C |
InChI | InChI | 1.03 | InChI=1S/C31H36N4O2/c1-4-28(23-9-6-5-7-10-23)31(25-14-17-29-26(21-25)22-33-34-29)24-12-15-27(16-13-24)37-20-19-32-18-8-11-30(36)35(2)3/h5-7,9-10,12-17,21-22,32H,4,8,11,18-20H2,1-3H3,(H,33,34)/b31-28+ |
InChIKey | InChI | 1.03 | MWRRXSSGLMVYRJ-CCFHIKDMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC\C(c1ccccc1)=C(\c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3 |
SMILES | CACTVS | 3.385 | CCC(c1ccccc1)=C(c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/C(=C(/c1ccc(cc1)OCCNCCCC(=O)N(C)C)\c2ccc3c(c2)cn[nH]3)/c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=C(c1ccc(cc1)OCCNCCCC(=O)N(C)C)c2ccc3c(c2)cn[nH]3)c4ccccc4 |