1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid

C13H12F3NO2 — CID 117119563

IUPAC1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C13H12F3NO2/c1-7(2)17-6-8(12(18)19)11-9(13(14,15)16)4-3-5-10(11)17/h3-7H,1-2H3,(H,18,19)
InChIKeyYGGARJPGWHBYKE-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.94
Rot. Bonds2

About 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid

1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid (PubChem CID 117119563) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
PubChem CID117119563
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
SMILESCC(C)n1cc(C(=O)O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C13H12F3NO2/c1-7(2)17-6-8(12(18)19)11-9(13(14,15)16)4-3-5-10(11)17/h3-7H,1-2H3,(H,18,19)
InChIKeyYGGARJPGWHBYKE-UHFFFAOYSA-N
XLogP3.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[1-propan-2-yl-4-(trifluoromethyl)indol-3-yl]methanamine
CID 117194709
1-[1-ethyl-4-(trifluoromethyl)indol-3-yl]ethanone
CID 117119559
3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117119580
1-(4-chloro-1-propan-2-ylindol-3-yl)ethanone
CID 117119721
2-(4-chloro-1-propan-2-ylindol-3-yl)-2-methylpropanoic acid
CID 117119738
4-chloro-1-(2-methoxyethyl)indole-3-carboxylic acid;2-(trifluoromethyl)benzamide
CID 175105200
1-[1-methyl-4-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117119526
1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 117222539
5,7-dichloro-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 82252234
2-(2-methylpropanoyl)-6-(trifluoromethyl)benzoic acid
CID 164827507
3-(4-fluoro-1-propan-2-ylindol-3-yl)propanoic acid
CID 117119748
1-hydroxy-4-(trifluoromethyl)indole-2-carboxylic acid
CID 51354283

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid (CID 117119563) is 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid is CC(C)n1cc(C(=O)O)c2c(C(F)(F)F)cccc21.
What is the InChIKey of 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid?
The InChIKey is YGGARJPGWHBYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-7(2)17-6-8(12(18)19)11-9(13(14,15)16)4-3-5-10(11)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid?
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid is sourced from PubChem (CID 117119563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).