3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one

C15H18F3NO2 — CID 106702214

IUPAC3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCCCCC1(CC)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C15H18F3NO2/c1-3-5-8-14(4-2)11-9-10(21-15(16,17)18)6-7-12(11)19-13(14)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyWGCQCGNLZKACNH-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.38
Rot. Bonds5

About 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one

3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 106702214) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID106702214
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one
SMILESCCCCC1(CC)C(=O)Nc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C15H18F3NO2/c1-3-5-8-14(4-2)11-9-10(21-15(16,17)18)6-7-12(11)19-13(14)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyWGCQCGNLZKACNH-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(difluoromethoxy)-3,3-dipropyl-1H-indol-2-one
CID 106702025
2'-methyl-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 106702102
ethyl 2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200919
3-butyl-3-ethyl-7-(trifluoromethyl)-1H-indol-2-one
CID 106702215
(2'S,3R)-2'-(hydroxymethyl)-5-(trifluoromethoxy)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 52915744
(3R)-3-(4-tert-butylphenyl)-3-hydroxy-5-(trifluoromethoxy)-1H-indol-2-one
CID 7333227
3-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenyl-5-(trifluoromethoxy)-1H-indol-2-one
CID 58485431
3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene
CID 168997238
5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene
CID 168997231
3-butyl-7-chloro-3-ethyl-1H-indol-2-one
CID 106702217
3-hydroxy-3-(1H-indol-3-yl)-5-(trifluoromethoxy)-1H-indol-2-one
CID 118710075
2-ethyl-2-methyl-6-(trifluoromethoxy)-3H-1,3-benzoxazin-4-one
CID 90912970

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one (CID 106702214) is 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one is CCCCC1(CC)C(=O)Nc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is WGCQCGNLZKACNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-3-5-8-14(4-2)11-9-10(21-15(16,17)18)6-7-12(11)19-13(14)20/h6-7,9H,3-5,8H2,1-2H3,(H,19,20).
What are the key properties of 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one?
3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 301.31 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 106702214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).