[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate

C18H14F3NO3 — CID 2419372

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)14-7-3-2-6-13(14)17(24)25-11-16(23)22-10-9-12-5-1-4-8-15(12)22/h1-8H,9-11H2
InChIKeyAIUHGODLAYCTOH-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.45
Rot. Bonds3

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 2419372) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID2419372
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)14-7-3-2-6-13(14)17(24)25-11-16(23)22-10-9-12-5-1-4-8-15(12)22/h1-8H,9-11H2
InChIKeyAIUHGODLAYCTOH-UHFFFAOYSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 16520788
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2467912
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] furan-2-carboxylate
CID 2429900
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629453
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823603
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 2419372) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate is O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1C(F)(F)F.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is AIUHGODLAYCTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-18(20,21)14-7-3-2-6-13(14)17(24)25-11-16(23)22-10-9-12-5-1-4-8-15(12)22/h1-8H,9-11H2.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 349.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 2419372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).