1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

C18H16F3NO — CID 102227905

IUPAC1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCC1(CC(F)(F)F)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H16F3NO/c1-17(12-18(19,20)21)14-9-5-6-10-15(14)22(16(17)23)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyNVGIAHGLGLAUQW-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.44
Rot. Bonds3

About 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 102227905) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID102227905
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCC1(CC(F)(F)F)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C18H16F3NO/c1-17(12-18(19,20)21)14-9-5-6-10-15(14)22(16(17)23)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyNVGIAHGLGLAUQW-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-Methyloxindole
CID 6096
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
N-Ethyloxindole
CID 66135
1-Phenyloxindole
CID 314787
3,3-Dimethyl-1,3-dihydro-indol-2-one
CID 313100
1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
CID 25266662
2-[4-(dimethylamino)phenyl]-6-fluoro-3H-isoindol-1-one
CID 25266666
2,3-Dihydroindol-1-yl-(2-fluorophenyl)methanone
CID 579820
1-benzoyl-2,3-dihydro-1H-indole
CID 681214

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 102227905) is 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is CC1(CC(F)(F)F)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is NVGIAHGLGLAUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-17(12-18(19,20)21)14-9-5-6-10-15(14)22(16(17)23)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 319.33 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 102227905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).