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

C18H12F3NO4 — CID 10133300

IUPAC2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)26-12-6-7-15-13(8-12)14(16(23)17(24)25)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,24,25)
InChIKeyILVJDOGAOGRLHD-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.86
Rot. Bonds5

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

2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid (PubChem CID 10133300) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
PubChem CID10133300
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)26-12-6-7-15-13(8-12)14(16(23)17(24)25)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,24,25)
InChIKeyILVJDOGAOGRLHD-UHFFFAOYSA-N
XLogP3.86
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-benzyl-5-[3-(trifluoromethoxy)phenyl]indol-3-yl]-2-oxoacetic acid
CID 10138077
[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
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
1-(3-chloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]ethane-1,2-dione
CID 110169325
1-benzyl-5-phenylmethoxy-N-(1,3-thiazol-2-yl)indole-3-carboxamide
CID 59513975
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
dipotassium;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]-2-oxoacetamide;carbonate
CID 157152632
N-(2,6-dichlorophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxoacetamide
CID 110167918

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid (CID 10133300) is 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid is O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid?
The InChIKey is ILVJDOGAOGRLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c19-18(20,21)26-12-6-7-15-13(8-12)14(16(23)17(24)25)10-22(15)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,24,25).
What are the key properties of 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid?
2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid has a molecular weight of 363.29 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(trifluoromethoxy)indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 10133300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).