1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid

C17H12F3NO3 — CID 172654697

IUPAC1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(-c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C17H12F3NO3/c1-21-9-13(16(22)23)12-8-10(6-7-14(12)21)11-4-2-3-5-15(11)24-17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeyJGSLDJAOAIEALT-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.44
Rot. Bonds3

About 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid

1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid (PubChem CID 172654697) has the molecular formula C17H12F3NO3 and a molecular weight of 335.28 g/mol. Its IUPAC name is 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
PubChem CID172654697
Molecular FormulaC17H12F3NO3
Molecular Weight335.28 g/mol
Exact Mass335.08
IUPAC Name1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
SMILESCn1cc(C(=O)O)c2cc(-c3ccccc3OC(F)(F)F)ccc21
InChIInChI=1S/C17H12F3NO3/c1-21-9-13(16(22)23)12-8-10(6-7-14(12)21)11-4-2-3-5-15(11)24-17(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeyJGSLDJAOAIEALT-UHFFFAOYSA-N
XLogP4.44
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
2-methoxy-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134620786
1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 82250058
4-methyl-5-oxo-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazine-2-carboxylic acid
CID 11696778
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
4-(2-fluorophenyl)-2-(trifluoromethoxy)benzoic acid
CID 46314414
5-tert-butyl-1-methylindole-3-carboxylic acid
CID 82278768
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclohexyl]-1-methylindole-3-carboxylic acid
CID 25204014
5-[3-[2-chloro-4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindole-3-carboxylic acid
CID 130294457
2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118819339
3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid
CID 175378379

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid (CID 172654697) is 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid is Cn1cc(C(=O)O)c2cc(-c3ccccc3OC(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
The InChIKey is JGSLDJAOAIEALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO3/c1-21-9-13(16(22)23)12-8-10(6-7-14(12)21)11-4-2-3-5-15(11)24-17(18,19)20/h2-9H,1H3,(H,22,23).
What are the key properties of 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid?
1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid has a molecular weight of 335.28 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid is sourced from PubChem (CID 172654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).