4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid

C23H12ClF4NO3 — CID 155554052

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc32)cc1
InChIInChI=1S/C23H12ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)14-11-29(18-6-2-5-17(25)19(14)18)13-9-7-12(8-10-13)22(31)32/h1-11H,(H,31,32)
InChIKeyCWHKOHWOAVTDCW-UHFFFAOYSA-N
MW461.80 g/mol
LogP6.37
Rot. Bonds4

About 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid (PubChem CID 155554052) has the molecular formula C23H12ClF4NO3 and a molecular weight of 461.80 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid
PubChem CID155554052
Molecular FormulaC23H12ClF4NO3
Molecular Weight461.80 g/mol
Exact Mass461.04
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc32)cc1
InChIInChI=1S/C23H12ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)14-11-29(18-6-2-5-17(25)19(14)18)13-9-7-12(8-10-13)22(31)32/h1-11H,(H,31,32)
InChIKeyCWHKOHWOAVTDCW-UHFFFAOYSA-N
XLogP6.37
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid (CID 155554052) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3c(F)cccc32)cc1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid?
The InChIKey is CWHKOHWOAVTDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF4NO3/c24-16-4-1-3-15(23(26,27)28)20(16)21(30)14-11-29(18-6-2-5-17(25)19(14)18)13-9-7-12(8-10-13)22(31)32/h1-11H,(H,31,32).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid has a molecular weight of 461.80 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid is sourced from PubChem (CID 155554052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).