1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone

C13H12F3NO — CID 83919945

IUPAC1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone
SMILESCC(=O)c1c(C)c2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H12F3NO/c1-7-9-5-4-6-10(13(14,15)16)12(9)17(3)11(7)8(2)18/h4-6H,1-3H3
InChIKeyDDWJVDKJDGWPJW-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.71
Rot. Bonds1

About 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone

1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone (PubChem CID 83919945) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone
PubChem CID83919945
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone
SMILESCC(=O)c1c(C)c2cccc(C(F)(F)F)c2n1C
InChIInChI=1S/C13H12F3NO/c1-7-9-5-4-6-10(13(14,15)16)12(9)17(3)11(7)8(2)18/h4-6H,1-3H3
InChIKeyDDWJVDKJDGWPJW-UHFFFAOYSA-N
XLogP3.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanamine
CID 83919995
2-amino-2-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]acetic acid
CID 115073090
1-methyl-2,4-dioxo-8-(trifluoromethyl)quinazoline-3-carboxylic acid
CID 117263380
7-fluoro-1,3-dimethylindole-2-carboxylic acid
CID 82492326
2-[1-methyl-7-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117197297
3-(aminomethyl)-1-methyl-8-(trifluoromethyl)quinazoline-2,4-dione
CID 117263247
2-methyl-2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196565
2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117197367
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
5-[1,2-dimethyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazol-4-amine
CID 115108721
N-[2-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 66867834
(1-amino-3-methylindol-2-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 19036951

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone?
The IUPAC name of 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone (CID 83919945) is 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone.
What is the SMILES notation for 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone?
The canonical SMILES for 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone is CC(=O)c1c(C)c2cccc(C(F)(F)F)c2n1C.
What is the InChIKey of 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone?
The InChIKey is DDWJVDKJDGWPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-7-9-5-4-6-10(13(14,15)16)12(9)17(3)11(7)8(2)18/h4-6H,1-3H3.
What are the key properties of 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone?
1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone has a molecular weight of 255.24 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-7-(trifluoromethyl)indol-2-yl]ethanone is sourced from PubChem (CID 83919945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).