3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid

C15H16F3NO2 — CID 117119580

IUPAC3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCCn1cc(CC(C)C(=O)O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C15H16F3NO2/c1-3-19-8-10(7-9(2)14(20)21)13-11(15(16,17)18)5-4-6-12(13)19/h4-6,8-9H,3,7H2,1-2H3,(H,20,21)
InChIKeyCBDDCUPFNWYDHE-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.94
Rot. Bonds4

About 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid

3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (PubChem CID 117119580) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
PubChem CID117119580
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCCn1cc(CC(C)C(=O)O)c2c(C(F)(F)F)cccc21
InChIInChI=1S/C15H16F3NO2/c1-3-19-8-10(7-9(2)14(20)21)13-11(15(16,17)18)5-4-6-12(13)19/h4-6,8-9H,3,7H2,1-2H3,(H,20,21)
InChIKeyCBDDCUPFNWYDHE-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-ethyl-3-methylindol-4-yl)-2-methylpropanoic acid
CID 117204516
1-[1-ethyl-4-(trifluoromethyl)indol-3-yl]ethanone
CID 117119559
1-[1-methyl-4-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117119526
1-propan-2-yl-4-(trifluoromethyl)indole-3-carboxylic acid
CID 117119563
3-(1-ethylindol-7-yl)-2-methylpropanoic acid
CID 115106604
3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 132990133
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 19696997
N-methyl-1-[1-propan-2-yl-4-(trifluoromethyl)indol-3-yl]methanamine
CID 117194709
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537
2-methyl-3-(7-methylpyrazolo[1,5-a]pyridin-3-yl)propanoic acid
CID 83836438
2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117197367

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (CID 117119580) is 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is CCn1cc(CC(C)C(=O)O)c2c(C(F)(F)F)cccc21.
What is the InChIKey of 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The InChIKey is CBDDCUPFNWYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-3-19-8-10(7-9(2)14(20)21)13-11(15(16,17)18)5-4-6-12(13)19/h4-6,8-9H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid has a molecular weight of 299.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 117119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).