1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one

C18H16F3NO — CID 132820776

IUPAC1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
SMILESCc1ccc(CC2(C(F)(F)F)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)11-17(18(19,20)21)14-5-3-4-6-15(14)22(2)16(17)23/h3-10H,11H2,1-2H3
InChIKeyXYAAUFDOKMOLSZ-UHFFFAOYSA-N
MW319.33 g/mol
LogP4.01
Rot. Bonds2

About 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one

1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one (PubChem CID 132820776) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
PubChem CID132820776
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one
SMILESCc1ccc(CC2(C(F)(F)F)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)11-17(18(19,20)21)14-5-3-4-6-15(14)22(2)16(17)23/h3-10H,11H2,1-2H3
InChIKeyXYAAUFDOKMOLSZ-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-methyl-3-(trifluoromethyl)indol-2-one
CID 132820779
(3S)-1-methyl-3-[(4-methylphenyl)methyl]-3-propan-2-ylindol-2-one
CID 138984006
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
3-benzyl-3-hydroxy-1,5-dimethylindol-2-one
CID 10912492
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
(3R)-1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-one
CID 146162623
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
(5S)-5-(2-cyclopropylethynyl)-1-methyl-5-(trifluoromethyl)-1,4-benzodiazepin-2-one
CID 154176572
(3R)-3-benzyl-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-1-methylindol-2-one
CID 95445255
1'-methyl-2-(4-methylphenyl)spiro[2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-12,3'-indole]-2',10,14-trione
CID 101495322

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one (CID 132820776) is 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one is Cc1ccc(CC2(C(F)(F)F)C(=O)N(C)c3ccccc32)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one?
The InChIKey is XYAAUFDOKMOLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-12-7-9-13(10-8-12)11-17(18(19,20)21)14-5-3-4-6-15(14)22(2)16(17)23/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one?
1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one has a molecular weight of 319.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenyl)methyl]-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 132820776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).