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

C22H12Cl2FNO3 — CID 155549008

IUPAC4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1F
InChIInChI=1S/C22H12Cl2FNO3/c23-16-5-3-6-17(24)20(16)21(27)15-11-26(19-7-2-1-4-13(15)19)12-8-9-14(22(28)29)18(25)10-12/h1-11H,(H,28,29)
InChIKeyJITGHOGKGBJTJB-UHFFFAOYSA-N
MW428.25 g/mol
LogP6.01
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid (PubChem CID 155549008) has the molecular formula C22H12Cl2FNO3 and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid
PubChem CID155549008
Molecular FormulaC22H12Cl2FNO3
Molecular Weight428.25 g/mol
Exact Mass427.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1F
InChIInChI=1S/C22H12Cl2FNO3/c23-16-5-3-6-17(24)20(16)21(27)15-11-26(19-7-2-1-4-13(15)19)12-8-9-14(22(28)29)18(25)10-12/h1-11H,(H,28,29)
InChIKeyJITGHOGKGBJTJB-UHFFFAOYSA-N
XLogP6.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 56.01
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-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid (CID 155549008) is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1F.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid?
The InChIKey is JITGHOGKGBJTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FNO3/c23-16-5-3-6-17(24)20(16)21(27)15-11-26(19-7-2-1-4-13(15)19)12-8-9-14(22(28)29)18(25)10-12/h1-11H,(H,28,29).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-fluorobenzoic acid has a molecular weight of 428.25 g/mol, XLogP of 6.01, 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-fluorobenzoic acid is sourced from PubChem (CID 155549008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).