2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

C24H16F3NO4 — CID 10138077

IUPAC2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C24H16F3NO4/c25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,30,31)
InChIKeyJUHKQHFKZQOCQS-UHFFFAOYSA-N
MW439.39 g/mol
LogP5.52
Rot. Bonds6

About 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid

2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (PubChem CID 10138077) has the molecular formula C24H16F3NO4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
PubChem CID10138077
Molecular FormulaC24H16F3NO4
Molecular Weight439.39 g/mol
Exact Mass439.10
IUPAC Name2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12
InChIInChI=1S/C24H16F3NO4/c25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,30,31)
InChIKeyJUHKQHFKZQOCQS-UHFFFAOYSA-N
XLogP5.52
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
CID 10133300
[2-[1-benzyl-5-[4-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoethyl] acetate
CID 150926280
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
1,3-bis(cyclohexylmethyl)-5-[3-(trifluoromethoxy)phenyl]indole
CID 142579362
1-(2,2-dimethylpropyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 122487160
6-(3-ethoxyphenyl)-1-(2,2,2-trifluoroethyl)indole-3-carboxylic acid
CID 172674772
1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
CID 110169325
1-benzyl-2-methyl-5-propyl-4-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 4988191
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid (CID 10138077) is 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3cccc(OC(F)(F)F)c3)cc12.
What is the InChIKey of 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
The InChIKey is JUHKQHFKZQOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-8-4-7-16(11-18)17-9-10-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-5-2-1-3-6-15/h1-12,14H,13H2,(H,30,31).
What are the key properties of 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid?
2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid has a molecular weight of 439.39 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10138077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).