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

C22H12Cl3NO3 — CID 155529269

IUPAC4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H12Cl3NO3/c23-13-9-17(24)20(18(25)10-13)21(27)16-11-26(19-4-2-1-3-15(16)19)14-7-5-12(6-8-14)22(28)29/h1-11H,(H,28,29)
InChIKeyBGNNDHVBIWWHMA-UHFFFAOYSA-N
MW444.70 g/mol
LogP6.52
Rot. Bonds4

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

4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid (PubChem CID 155529269) has the molecular formula C22H12Cl3NO3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid
PubChem CID155529269
Molecular FormulaC22H12Cl3NO3
Molecular Weight444.70 g/mol
Exact Mass442.99
IUPAC Name4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H12Cl3NO3/c23-13-9-17(24)20(18(25)10-13)21(27)16-11-26(19-4-2-1-3-15(16)19)14-7-5-12(6-8-14)22(28)29/h1-11H,(H,28,29)
InChIKeyBGNNDHVBIWWHMA-UHFFFAOYSA-N
XLogP6.52
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid (CID 155529269) is 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cc(Cl)cc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid?
The InChIKey is BGNNDHVBIWWHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3NO3/c23-13-9-17(24)20(18(25)10-13)21(27)16-11-26(19-4-2-1-3-15(16)19)14-7-5-12(6-8-14)22(28)29/h1-11H,(H,28,29).
What are the key properties of 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid?
4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid has a molecular weight of 444.70 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4,6-trichlorobenzoyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 155529269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).