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

C11H7BrF3NO2 — CID 172674755

IUPAC6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C11H7BrF3NO2/c12-6-1-2-7-8(10(17)18)4-16(9(7)3-6)5-11(13,14)15/h1-4H,5H2,(H,17,18)
InChIKeyHRBYAQIWASONJZ-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.66
Rot. Bonds2

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

6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid (PubChem CID 172674755) has the molecular formula C11H7BrF3NO2 and a molecular weight of 322.08 g/mol. Its IUPAC name is 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
PubChem CID172674755
Molecular FormulaC11H7BrF3NO2
Molecular Weight322.08 g/mol
Exact Mass320.96
IUPAC Name6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC(F)(F)F)c2cc(Br)ccc12
InChIInChI=1S/C11H7BrF3NO2/c12-6-1-2-7-8(10(17)18)4-16(9(7)3-6)5-11(13,14)15/h1-4H,5H2,(H,17,18)
InChIKeyHRBYAQIWASONJZ-UHFFFAOYSA-N
XLogP3.66
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The IUPAC name of 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid (CID 172674755) is 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid is O=C(O)c1cn(CC(F)(F)F)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
The InChIKey is HRBYAQIWASONJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2/c12-6-1-2-7-8(10(17)18)4-16(9(7)3-6)5-11(13,14)15/h1-4H,5H2,(H,17,18).
What are the key properties of 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid?
6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid has a molecular weight of 322.08 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid is sourced from PubChem (CID 172674755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).