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

C22H12ClF2NO3 — CID 155523063

IUPAC4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(F)cc(F)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H12ClF2NO3/c23-17-9-13(24)10-18(25)20(17)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)
InChIKeyDJJAVASKFMQFBF-UHFFFAOYSA-N
MW411.79 g/mol
LogP5.49
Rot. Bonds4

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

4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid (PubChem CID 155523063) has the molecular formula C22H12ClF2NO3 and a molecular weight of 411.79 g/mol. Its IUPAC name is 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid
PubChem CID155523063
Molecular FormulaC22H12ClF2NO3
Molecular Weight411.79 g/mol
Exact Mass411.05
IUPAC Name4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(F)cc(F)cc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H12ClF2NO3/c23-17-9-13(24)10-18(25)20(17)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)
InChIKeyDJJAVASKFMQFBF-UHFFFAOYSA-N
XLogP5.49
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.79
LogP ≤ 55.49
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-4,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid (CID 155523063) is 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cc(F)cc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid?
The InChIKey is DJJAVASKFMQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2NO3/c23-17-9-13(24)10-18(25)20(17)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-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid?
4-[3-(2-chloro-4,6-difluorobenzoyl)indol-1-yl]benzoic acid has a molecular weight of 411.79 g/mol, XLogP of 5.49, 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-4,6-difluorobenzoyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 155523063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).