4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid

C23H12Cl2F3NO3 — CID 155529423

IUPAC4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C23H12Cl2F3NO3/c24-17-5-3-6-18(25)20(17)21(30)15-11-29(19-7-2-1-4-13(15)19)12-8-9-14(22(31)32)16(10-12)23(26,27)28/h1-11H,(H,31,32)
InChIKeyUDLBMLJUZHTNIK-UHFFFAOYSA-N
MW478.25 g/mol
LogP6.89
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid (PubChem CID 155529423) has the molecular formula C23H12Cl2F3NO3 and a molecular weight of 478.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
PubChem CID155529423
Molecular FormulaC23H12Cl2F3NO3
Molecular Weight478.25 g/mol
Exact Mass477.01
IUPAC Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C23H12Cl2F3NO3/c24-17-5-3-6-18(25)20(17)21(30)15-11-29(19-7-2-1-4-13(15)19)12-8-9-14(22(31)32)16(10-12)23(26,27)28/h1-11H,(H,31,32)
InChIKeyUDLBMLJUZHTNIK-UHFFFAOYSA-N
XLogP6.89
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.25
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid (CID 155529423) is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is UDLBMLJUZHTNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2F3NO3/c24-17-5-3-6-18(25)20(17)21(30)15-11-29(19-7-2-1-4-13(15)19)12-8-9-14(22(31)32)16(10-12)23(26,27)28/h1-11H,(H,31,32).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid?
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 478.25 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155529423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).