methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate

C27H23F6NO3 — CID 123716958

IUPACmethyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C27H23F6NO3/c1-36-24(35)19-7-4-6-18(14-19)16-25(20-8-5-9-21(15-20)37-27(31,32)33)17-34(13-12-26(28,29)30)23-11-3-2-10-22(23)25/h2-11,14-15H,12-13,16-17H2,1H3
InChIKeyMZDXVEDBYUFBDI-UHFFFAOYSA-N
MW523.47 g/mol
LogP6.67
Rot. Bonds7

About methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate

methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate (PubChem CID 123716958) has the molecular formula C27H23F6NO3 and a molecular weight of 523.47 g/mol. Its IUPAC name is methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
PubChem CID123716958
Molecular FormulaC27H23F6NO3
Molecular Weight523.47 g/mol
Exact Mass523.16
IUPAC Namemethyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C27H23F6NO3/c1-36-24(35)19-7-4-6-18(14-19)16-25(20-8-5-9-21(15-20)37-27(31,32)33)17-34(13-12-26(28,29)30)23-11-3-2-10-22(23)25/h2-11,14-15H,12-13,16-17H2,1H3
InChIKeyMZDXVEDBYUFBDI-UHFFFAOYSA-N
XLogP6.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate with MolForge

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Related Compounds

ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
CID 144828262
3-methyl-1-[3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]phenyl]azetidin-3-ol
CID 123710314
3-[3-[(3-bromophenyl)methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 123784785
carbon dioxide;(2R)-1,1,1-trifluoro-3-[3-[4-methyl-3-(2-methylphenyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 158023663
(2R)-3-[3-[[3-(3,3-difluoropyrrolidin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]-2H-indol-1-yl]-1,1,1-trifluoropropan-2-ol
CID 118014524
1,1,1-trifluoro-3-[3-[3-(2-methanidylmorpholin-4-yl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 123177910
(2R)-1,1,1-trifluoro-3-[7-fluoro-3-[3-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 118014020
(2R)-1,1,1-trifluoro-3-[3-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-2H-indol-1-yl]propan-2-ol
CID 127049872
3-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroindole
CID 118007889
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
methyl 3-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 47095493
9-[[3-(trifluoromethoxy)phenyl]methyl]-2-(3,3,3-trifluoropropyl)-6-oxa-2,9-diazaspiro[3.6]decan-8-one
CID 134805763

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate (CID 123716958) is methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate is COC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1.
What is the InChIKey of methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The InChIKey is MZDXVEDBYUFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3/c1-36-24(35)19-7-4-6-18(14-19)16-25(20-8-5-9-21(15-20)37-27(31,32)33)17-34(13-12-26(28,29)30)23-11-3-2-10-22(23)25/h2-11,14-15H,12-13,16-17H2,1H3.
What are the key properties of methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate has a molecular weight of 523.47 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate is sourced from PubChem (CID 123716958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).