3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid

C15H16F3NO2 — CID 117196621

IUPAC3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C)n1c(CCC(=O)O)cc2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H16F3NO2/c1-9(2)19-11(6-7-13(20)21)8-10-4-3-5-12(14(10)19)15(16,17)18/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)
InChIKeyCIFPHFOCDVTRPF-UHFFFAOYSA-N
MW299.29 g/mol
LogP4.26
Rot. Bonds4

About 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid

3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid (PubChem CID 117196621) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid
PubChem CID117196621
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCC(C)n1c(CCC(=O)O)cc2cccc(C(F)(F)F)c21
InChIInChI=1S/C15H16F3NO2/c1-9(2)19-11(6-7-13(20)21)8-10-4-3-5-12(14(10)19)15(16,17)18/h3-5,8-9H,6-7H2,1-2H3,(H,20,21)
InChIKeyCIFPHFOCDVTRPF-UHFFFAOYSA-N
XLogP4.26
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 117196610
1-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]ethanol
CID 117196585
2-(7-hydroxy-1-propan-2-ylindol-2-yl)acetic acid
CID 117197220
2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196564
2-(aminomethyl)-1-propan-2-ylindole-7-carboxylic acid
CID 117184356
1-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-2-ol
CID 117196538
3-(4-methyl-1-propan-2-ylindol-2-yl)propanoic acid
CID 117120379
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
3-[1-methyl-7-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 83919994
3-[1-propan-2-yl-4-(trifluoromethyl)indol-2-yl]propan-1-amine
CID 117120307
2-methyl-2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196565
1-[1-ethyl-7-(trifluoromethyl)indol-2-yl]-N-methylpropan-2-amine
CID 117196602

Frequently Asked Questions

What is the IUPAC name of 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The IUPAC name of 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid (CID 117196621) is 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid is CC(C)n1c(CCC(=O)O)cc2cccc(C(F)(F)F)c21.
What is the InChIKey of 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
The InChIKey is CIFPHFOCDVTRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-9(2)19-11(6-7-13(20)21)8-10-4-3-5-12(14(10)19)15(16,17)18/h3-5,8-9H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid?
3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid has a molecular weight of 299.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-propan-2-yl-7-(trifluoromethyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 117196621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).