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

C23H13ClF3NO3 — CID 121470709

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C23H13ClF3NO3/c24-18-6-3-5-17(23(25,26)27)20(18)21(29)16-12-28(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(30)31/h1-12H,(H,30,31)
InChIKeyVSKGLHFFVHEIJX-UHFFFAOYSA-N
MW443.81 g/mol
LogP6.23
Rot. Bonds4

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

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid (PubChem CID 121470709) has the molecular formula C23H13ClF3NO3 and a molecular weight of 443.81 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid
PubChem CID121470709
Molecular FormulaC23H13ClF3NO3
Molecular Weight443.81 g/mol
Exact Mass443.05
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1
InChIInChI=1S/C23H13ClF3NO3/c24-18-6-3-5-17(23(25,26)27)20(18)21(29)16-12-28(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(30)31/h1-12H,(H,30,31)
InChIKeyVSKGLHFFVHEIJX-UHFFFAOYSA-N
XLogP6.23
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.81
LogP ≤ 56.23
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]indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid (CID 121470709) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)cc1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid?
The InChIKey is VSKGLHFFVHEIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3NO3/c24-18-6-3-5-17(23(25,26)27)20(18)21(29)16-12-28(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(30)31/h1-12H,(H,30,31).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]benzoic acid has a molecular weight of 443.81 g/mol, XLogP of 6.23, 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]indol-1-yl]benzoic acid is sourced from PubChem (CID 121470709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).