F3D

4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide

Created:	2018-02-26
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	0
Bond Count	76
Aromatic Bond Count	22

2D diagram of F3D

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Chemical Component Summary
Name	4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide
Systematic Name (OpenEye OEToolkits)	4-[2-[4-[(~{E})-1-(1~{H}-indazol-5-yl)-2-phenyl-but-1-enyl]phenoxy]ethylamino]-~{N},~{N}-dimethyl-butanamide
Formula	C₃₁ H₃₆ N₄ O₂
Molecular Weight	496.643
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(/C(c1ccccc1)=C(/c2ccc(cc2)OCCNCCCC(N(C)C)=O)c3ccc4nncc4c3)C
SMILES	CACTVS	3.385	CCC(c1ccccc1)=C(c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3
SMILES	OpenEye OEToolkits	2.0.6	CCC(=C(c1ccc(cc1)OCCNCCCC(=O)N(C)C)c2ccc3c(c2)cn[nH]3)c4ccccc4
Canonical SMILES	CACTVS	3.385	CC\C(c1ccccc1)=C(\c2ccc(OCCNCCCC(=O)N(C)C)cc2)c3ccc4[nH]ncc4c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC/C(=C(/c1ccc(cc1)OCCNCCCC(=O)N(C)C)\c2ccc3c(c2)cn[nH]3)/c4ccccc4
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

Related Resource References

Resource Name	Reference
PubChem	134519316

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