2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid

C12H8F3NO3 — CID 3154371

IUPAC2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)11(19)8-5-16(6-10(17)18)9-4-2-1-3-7(8)9/h1-5H,6H2,(H,17,18)
InChIKeyPHNVCBNLWFUOMN-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.47
Rot. Bonds3

About 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid

2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid (PubChem CID 3154371) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
PubChem CID3154371
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)11(19)8-5-16(6-10(17)18)9-4-2-1-3-7(8)9/h1-5H,6H2,(H,17,18)
InChIKeyPHNVCBNLWFUOMN-UHFFFAOYSA-N
XLogP2.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 2174755
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
(1R,3S,5R)-2-[2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 123901125
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[3-(hydroxymethyl)indol-1-yl]acetic acid
CID 15089421
1-(1-acetylindol-3-yl)-2,2,2-trifluoroethanone
CID 2174852
N-[2-(4-chlorophenoxy)ethyl]-2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 3546380
2-amino-1-(1-ethylindol-3-yl)-2-methylpropan-1-one;hydrochloride
CID 14069757
2-[3-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226
methyl 2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetate
CID 2973654
(Z)-4-(1-ethylindol-3-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 139168536
2,2,2-trifluoro-1-[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]ethanone
CID 3393871

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid (CID 3154371) is 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid?
The InChIKey is PHNVCBNLWFUOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)11(19)8-5-16(6-10(17)18)9-4-2-1-3-7(8)9/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid?
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid has a molecular weight of 271.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid is sourced from PubChem (CID 3154371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).