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

C29H29F6NO3 — CID 144828262

IUPACethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
SMILESCC.COC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C27H23F6NO3.C2H6/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;1-2/h2-11,14-15H,12-13,16-17H2,1H3;1-2H3
InChIKeyPYKIXGXWBWBNOH-UHFFFAOYSA-N
MW553.54 g/mol
LogP7.70
Rot. Bonds7

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

ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate (PubChem CID 144828262) has the molecular formula C29H29F6NO3 and a molecular weight of 553.54 g/mol. Its IUPAC name is ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
PubChem CID144828262
Molecular FormulaC29H29F6NO3
Molecular Weight553.54 g/mol
Exact Mass553.21
IUPAC Nameethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
SMILESCC.COC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1
InChIInChI=1S/C27H23F6NO3.C2H6/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;1-2/h2-11,14-15H,12-13,16-17H2,1H3;1-2H3
InChIKeyPYKIXGXWBWBNOH-UHFFFAOYSA-N
XLogP7.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate
CID 123716958
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
(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
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
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
methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
CID 155821092
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
CID 10320569
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The IUPAC name of ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate (CID 144828262) is ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate.
What is the SMILES notation for ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The canonical SMILES for ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate is CC.COC(=O)c1cccc(CC2(c3cccc(OC(F)(F)F)c3)CN(CCC(F)(F)F)c3ccccc32)c1.
What is the InChIKey of ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
The InChIKey is PYKIXGXWBWBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3.C2H6/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;1-2/h2-11,14-15H,12-13,16-17H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate?
ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate has a molecular weight of 553.54 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[3-[3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoropropyl)-2H-indol-3-yl]methyl]benzoate is sourced from PubChem (CID 144828262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).