2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

C14H15F2NO3 — CID 156587332

IUPAC2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCc2ccccc21)OCC(F)F
InChIInChI=1S/C14H15F2NO3/c15-12(16)9-20-14(19)6-5-13(18)17-8-7-10-3-1-2-4-11(10)17/h1-4,12H,5-9H2
InChIKeyZBGADGOMZKMKIY-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.16
Rot. Bonds5

About 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate

2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (PubChem CID 156587332) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
PubChem CID156587332
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCc2ccccc21)OCC(F)F
InChIInChI=1S/C14H15F2NO3/c15-12(16)9-20-14(19)6-5-13(18)17-8-7-10-3-1-2-4-11(10)17/h1-4,12H,5-9H2
InChIKeyZBGADGOMZKMKIY-UHFFFAOYSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
1-(2-Ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2968626
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509
Methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 577835
Methyl 2,3-dihydro-1H-indole-1-carboxylate
CID 690083
4-(2,3-Dihydro-indol-1-yl)-4-oxo-butyric acid
CID 730429
1-(2,2,3,3,4,4,4-Heptafluorobutanoyl)indoline
CID 3464723
4-(2,3-Dihydro-indol-1-yl)-4-oxo-but-2-enoic acid ethyl ester
CID 2139727
Ethyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperidine-4-carboxylate
CID 2351762
5-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2775915
2,2,2-Trifluoro-1-indolinylethan-1-one
CID 4405542

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The IUPAC name of 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate (CID 156587332) is 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate.
What is the SMILES notation for 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The canonical SMILES for 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is O=C(CCC(=O)N1CCc2ccccc21)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
The InChIKey is ZBGADGOMZKMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-12(16)9-20-14(19)6-5-13(18)17-8-7-10-3-1-2-4-11(10)17/h1-4,12H,5-9H2.
What are the key properties of 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate?
2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate has a molecular weight of 283.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate is sourced from PubChem (CID 156587332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).