2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate

C25H26F3NO3 — CID 170313430

IUPAC2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H26F3NO3/c1-17(30)31-13-12-29-11-10-20-15-21(7-9-24(20)29)32-16-18-6-8-22(19-4-2-3-5-19)23(14-18)25(26,27)28/h6-11,14-15,19H,2-5,12-13,16H2,1H3
InChIKeyJZCXHXDBSAWJMV-UHFFFAOYSA-N
MW445.48 g/mol
LogP6.46
Rot. Bonds7

About 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate

2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate (PubChem CID 170313430) has the molecular formula C25H26F3NO3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
PubChem CID170313430
Molecular FormulaC25H26F3NO3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H26F3NO3/c1-17(30)31-13-12-29-11-10-20-15-21(7-9-24(20)29)32-16-18-6-8-22(19-4-2-3-5-19)23(14-18)25(26,27)28/h6-11,14-15,19H,2-5,12-13,16H2,1H3
InChIKeyJZCXHXDBSAWJMV-UHFFFAOYSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate?
The IUPAC name of 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate (CID 170313430) is 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate?
The canonical SMILES for 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate is CC(=O)OCCn1ccc2cc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)ccc21.
What is the InChIKey of 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate?
The InChIKey is JZCXHXDBSAWJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3/c1-17(30)31-13-12-29-11-10-20-15-21(7-9-24(20)29)32-16-18-6-8-22(19-4-2-3-5-19)23(14-18)25(26,27)28/h6-11,14-15,19H,2-5,12-13,16H2,1H3.
What are the key properties of 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate?
2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate has a molecular weight of 445.48 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]indol-1-yl]ethyl acetate is sourced from PubChem (CID 170313430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).