4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid

C11H6BrF4NO2 — CID 121293991

IUPAC4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid
SMILESCc1c(C(F)(F)F)[nH]c2c(C(=O)O)cc(F)c(Br)c12
InChIInChI=1S/C11H6BrF4NO2/c1-3-6-7(12)5(13)2-4(10(18)19)8(6)17-9(3)11(14,15)16/h2,17H,1H3,(H,18,19)
InChIKeyQISRZDWXVGCBRH-UHFFFAOYSA-N
MW340.07 g/mol
LogP4.09
Rot. Bonds1

About 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid

4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid (PubChem CID 121293991) has the molecular formula C11H6BrF4NO2 and a molecular weight of 340.07 g/mol. Its IUPAC name is 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid
PubChem CID121293991
Molecular FormulaC11H6BrF4NO2
Molecular Weight340.07 g/mol
Exact Mass338.95
IUPAC Name4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid
SMILESCc1c(C(F)(F)F)[nH]c2c(C(=O)O)cc(F)c(Br)c12
InChIInChI=1S/C11H6BrF4NO2/c1-3-6-7(12)5(13)2-4(10(18)19)8(6)17-9(3)11(14,15)16/h2,17H,1H3,(H,18,19)
InChIKeyQISRZDWXVGCBRH-UHFFFAOYSA-N
XLogP4.09
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.07
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid (CID 121293991) is 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid is Cc1c(C(F)(F)F)[nH]c2c(C(=O)O)cc(F)c(Br)c12.
What is the InChIKey of 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid?
The InChIKey is QISRZDWXVGCBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4NO2/c1-3-6-7(12)5(13)2-4(10(18)19)8(6)17-9(3)11(14,15)16/h2,17H,1H3,(H,18,19).
What are the key properties of 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid?
4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid has a molecular weight of 340.07 g/mol, XLogP of 4.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-3-methyl-2-(trifluoromethyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 121293991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).