[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate

C16H13F6NO3 — CID 12765415

IUPAC[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1N(C(=O)C(F)(F)F)c2ccccc2C12CCCC2)C(F)(F)F
InChIInChI=1S/C16H13F6NO3/c17-15(18,19)11(24)23-10-6-2-1-5-9(10)14(7-3-4-8-14)12(23)26-13(25)16(20,21)22/h1-2,5-6,12H,3-4,7-8H2
InChIKeyXVELVSLIBIWZAO-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.84
Rot. Bonds1

About [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate

[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate (PubChem CID 12765415) has the molecular formula C16H13F6NO3 and a molecular weight of 381.27 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate
PubChem CID12765415
Molecular FormulaC16H13F6NO3
Molecular Weight381.27 g/mol
Exact Mass381.08
IUPAC Name[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1N(C(=O)C(F)(F)F)c2ccccc2C12CCCC2)C(F)(F)F
InChIInChI=1S/C16H13F6NO3/c17-15(18,19)11(24)23-10-6-2-1-5-9(10)14(7-3-4-8-14)12(23)26-13(25)16(20,21)22/h1-2,5-6,12H,3-4,7-8H2
InChIKeyXVELVSLIBIWZAO-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate (CID 12765415) is [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate is O=C(OC1N(C(=O)C(F)(F)F)c2ccccc2C12CCCC2)C(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XVELVSLIBIWZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO3/c17-15(18,19)11(24)23-10-6-2-1-5-9(10)14(7-3-4-8-14)12(23)26-13(25)16(20,21)22/h1-2,5-6,12H,3-4,7-8H2.
What are the key properties of [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate?
[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 381.27 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 12765415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).