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

C22H12Cl2FNO3 — CID 118142016

IUPAC4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29)
InChIKeySPZCEBVFFZTCCU-UHFFFAOYSA-N
MW428.25 g/mol
LogP6.01
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid (PubChem CID 118142016) 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]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid
PubChem CID118142016
Molecular FormulaC22H12Cl2FNO3
Molecular Weight428.25 g/mol
Exact Mass427.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1
InChIInChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29)
InChIKeySPZCEBVFFZTCCU-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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Related Compounds

US9861612, Comparator 3
CID 121470704
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
5-Chloro-1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-3-pyridyl)indole-2-carboxylic acid
CID 56678985
2-[1-(4-Chlorobenzoyl)-5-fluoroindol-3-yl]acetic acid
CID 71523525
4-[3-(2,6-Difluorobenzoyl)indol-1-yl]benzoic acid
CID 118141954
4-[3-(2,6-Dichlorobenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 118141977
US9861612, Comparator 4
CID 118142017
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118142030
4-[3-(2-Chlorobenzoyl)indol-1-yl]benzoic acid
CID 118142031
4-[3-(2,6-Dichlorobenzoyl)indol-1-yl]benzoic acid
CID 118142047
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]benzoic acid
CID 121470706
US9861612, Comparator 1
CID 121470709

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid (CID 118142016) is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid?
The InChIKey is SPZCEBVFFZTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11H,(H,28,29).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-3-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]-3-fluorobenzoic acid is sourced from PubChem (CID 118142016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).