2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid

C18H12F3NO3 — CID 19696997

IUPAC2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-4-8-14-16(13)12(9-15(23)24)10-22(14)17(25)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,24)
InChIKeySMFFYSSYRPVVJQ-UHFFFAOYSA-N
MW347.29 g/mol
LogP3.98
Rot. Bonds3

About 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid

2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 19696997) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID19696997
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c12
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-4-8-14-16(13)12(9-15(23)24)10-22(14)17(25)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,24)
InChIKeySMFFYSSYRPVVJQ-UHFFFAOYSA-N
XLogP3.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic 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-benzoyl-5-methoxy-4-(trifluoromethyl)indol-3-yl]acetic acid
CID 19696994
2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 162537823
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
2-[1-(3-aminobenzoyl)indol-3-yl]acetic acid
CID 19101741
2-[1-benzoyl-5-(dimethylamino)-4-(trifluoromethyl)indol-3-yl]acetaldehyde
CID 57035996
[3-(aminomethyl)indol-1-yl]-phenylmethanone;hydrochloride
CID 12504715
(3-amino-4-methylindol-1-yl)-phenylmethanone
CID 101141428
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
3-[1-ethyl-4-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117119580
1-benzoyl-4-bromoindole-3-carbaldehyde
CID 155678231
4-[3-(carboxymethyl)-4-[(E)-2-phenylethenyl]indol-1-yl]-4-oxobutanoic acid
CID 89318775
[1-benzoyl-5-hydroxy-4-(trifluoromethyl)indol-3-yl] acetate
CID 57250127

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid (CID 19696997) is 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid is O=C(O)Cc1cn(C(=O)c2ccccc2)c2cccc(C(F)(F)F)c12.
What is the InChIKey of 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is SMFFYSSYRPVVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)13-7-4-8-14-16(13)12(9-15(23)24)10-22(14)17(25)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,23,24).
What are the key properties of 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid?
2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 347.29 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-4-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 19696997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).