6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid

C12H7BrF3NO3 — CID 84646920

IUPAC6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(=O)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C12H7BrF3NO3/c1-17-7-4-5(13)2-3-6(7)8(9(17)11(19)20)10(18)12(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyQSNKVAHSTXFZSE-UHFFFAOYSA-N
MW350.09 g/mol
LogP3.38
Rot. Bonds2

About 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid

6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid (PubChem CID 84646920) has the molecular formula C12H7BrF3NO3 and a molecular weight of 350.09 g/mol. Its IUPAC name is 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
PubChem CID84646920
Molecular FormulaC12H7BrF3NO3
Molecular Weight350.09 g/mol
Exact Mass348.96
IUPAC Name6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(=O)C(F)(F)F)c2ccc(Br)cc21
InChIInChI=1S/C12H7BrF3NO3/c1-17-7-4-5(13)2-3-6(7)8(9(17)11(19)20)10(18)12(14,15)16/h2-4H,1H3,(H,19,20)
InChIKeyQSNKVAHSTXFZSE-UHFFFAOYSA-N
XLogP3.38
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
CID 84645777
1-[8-bromo-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]indol-11-yl]-2,2,2-trifluoroethanone
CID 22720895
3-amino-5-bromo-1-methylindole-2-carboxylic acid
CID 83825958
3-acetyl-6-methoxy-1-methylindole-2-carboxylic acid
CID 84632711
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 84647002
2,7-dibromo-9-methylcarbazole
CID 11851387
7-bromo-1-methyl-4-(trifluoromethyl)quinolin-2-one
CID 170588235
2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
CID 115073021
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674755
2,10-dibromo-5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025396
5-bromo-1-methylindazole-3-carboxylic acid
CID 67230358

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid?
The IUPAC name of 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid (CID 84646920) is 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid.
What is the SMILES notation for 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid?
The canonical SMILES for 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid is Cn1c(C(=O)O)c(C(=O)C(F)(F)F)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid?
The InChIKey is QSNKVAHSTXFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO3/c1-17-7-4-5(13)2-3-6(7)8(9(17)11(19)20)10(18)12(14,15)16/h2-4H,1H3,(H,19,20).
What are the key properties of 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid?
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid has a molecular weight of 350.09 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid is sourced from PubChem (CID 84646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).