[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate

C26H20F3NO4 — CID 150926280

IUPAC[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H20F3NO4/c1-17(31)33-16-25(32)23-15-30(14-18-5-3-2-4-6-18)24-12-9-20(13-22(23)24)19-7-10-21(11-8-19)34-26(27,28)29/h2-13,15H,14,16H2,1H3
InChIKeyLFCAYSDITNSCBY-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.00
Rot. Bonds7

About [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate

[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate (PubChem CID 150926280) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate
PubChem CID150926280
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C26H20F3NO4/c1-17(31)33-16-25(32)23-15-30(14-18-5-3-2-4-6-18)24-12-9-20(13-22(23)24)19-7-10-21(11-8-19)34-26(27,28)29/h2-13,15H,14,16H2,1H3
InChIKeyLFCAYSDITNSCBY-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 10138077
2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
CID 10133300
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
[3-(2-aminoacetyl)-1-benzylindol-5-yl]oxy-oxo-propoxyphosphanium
CID 67727292
2-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(trifluoromethoxy)phenyl]indol-1-yl]acetic acid
CID 10030729
methyl 2-[3-[2-(1-benzylindol-3-yl)-2-oxoethoxy]phenyl]acetate
CID 142695112
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
(1-benzyl-5-methoxyindol-3-yl) acetate
CID 50941305
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097

Frequently Asked Questions

What is the IUPAC name of [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate (CID 150926280) is [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate?
The InChIKey is LFCAYSDITNSCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4/c1-17(31)33-16-25(32)23-15-30(14-18-5-3-2-4-6-18)24-12-9-20(13-22(23)24)19-7-10-21(11-8-19)34-26(27,28)29/h2-13,15H,14,16H2,1H3.
What are the key properties of [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate?
[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate has a molecular weight of 467.44 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 150926280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).