3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

C17H11BrF3NO3 — CID 22310906

IUPAC3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Br)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3NO3/c18-14-12-3-1-2-4-13(12)22(15(14)16(23)24)9-10-5-7-11(8-6-10)25-17(19,20)21/h1-8H,9H2,(H,23,24)
InChIKeyONQFMUAQAZEYJO-UHFFFAOYSA-N
MW414.18 g/mol
LogP5.05
Rot. Bonds4

About 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid

3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 22310906) has the molecular formula C17H11BrF3NO3 and a molecular weight of 414.18 g/mol. Its IUPAC name is 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
PubChem CID22310906
Molecular FormulaC17H11BrF3NO3
Molecular Weight414.18 g/mol
Exact Mass412.99
IUPAC Name3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(Br)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3NO3/c18-14-12-3-1-2-4-13(12)22(15(14)16(23)24)9-10-5-7-11(8-6-10)25-17(19,20)21/h1-8H,9H2,(H,23,24)
InChIKeyONQFMUAQAZEYJO-UHFFFAOYSA-N
XLogP5.05
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.18
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-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 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid (CID 22310906) is 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(Br)c2ccccc2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is ONQFMUAQAZEYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO3/c18-14-12-3-1-2-4-13(12)22(15(14)16(23)24)9-10-5-7-11(8-6-10)25-17(19,20)21/h1-8H,9H2,(H,23,24).
What are the key properties of 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid?
3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 414.18 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).