4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

C21H12Cl2N2O3 — CID 155535342

IUPAC4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)cc1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-4-1-5-17(23)18(16)19(26)15-11-25(20-14(15)3-2-10-24-20)13-8-6-12(7-9-13)21(27)28/h1-11H,(H,27,28)
InChIKeyKMYVFWIRTGQKMH-UHFFFAOYSA-N
MW411.24 g/mol
LogP5.26
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (PubChem CID 155535342) has the molecular formula C21H12Cl2N2O3 and a molecular weight of 411.24 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
PubChem CID155535342
Molecular FormulaC21H12Cl2N2O3
Molecular Weight411.24 g/mol
Exact Mass410.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)cc1
InChIInChI=1S/C21H12Cl2N2O3/c22-16-4-1-5-17(23)18(16)19(26)15-11-25(20-14(15)3-2-10-24-20)13-8-6-12(7-9-13)21(27)28/h1-11H,(H,27,28)
InChIKeyKMYVFWIRTGQKMH-UHFFFAOYSA-N
XLogP5.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (CID 155535342) is 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The InChIKey is KMYVFWIRTGQKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3/c22-16-4-1-5-17(23)18(16)19(26)15-11-25(20-14(15)3-2-10-24-20)13-8-6-12(7-9-13)21(27)28/h1-11H,(H,27,28).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid has a molecular weight of 411.24 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 155535342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).