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

C22H13Cl2NO3 — CID 118142047

IUPAC4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H13Cl2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)
InChIKeyMYHNQIQWDRXLHS-UHFFFAOYSA-N
MW410.26 g/mol
LogP5.87
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid (PubChem CID 118142047) has the molecular formula C22H13Cl2NO3 and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid
PubChem CID118142047
Molecular FormulaC22H13Cl2NO3
Molecular Weight410.26 g/mol
Exact Mass409.03
IUPAC Name4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C22H13Cl2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28)
InChIKeyMYHNQIQWDRXLHS-UHFFFAOYSA-N
XLogP5.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.26
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1H-indole-3-carboxylic acid
CID 33671
US9861612, Comparator 3
CID 121470704
1-((3-Chlorophenyl)methyl)-1H-indole-3-acetic acid
CID 2764268
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
4-[3-(2,6-Dichlorobenzoyl)indol-1-yl]-3-fluorobenzoic acid
CID 118142016
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-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]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid (CID 118142047) is 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid?
The InChIKey is MYHNQIQWDRXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO3/c23-17-5-3-6-18(24)20(17)21(26)16-12-25(19-7-2-1-4-15(16)19)14-10-8-13(9-11-14)22(27)28/h1-12H,(H,27,28).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid?
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]benzoic acid has a molecular weight of 410.26 g/mol, XLogP of 5.87, 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]benzoic acid is sourced from PubChem (CID 118142047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).