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

C21H11Cl2FN2O3 — CID 118142030

IUPAC4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1
InChIInChI=1S/C21H11Cl2FN2O3/c22-14-4-1-5-15(23)18(14)19(27)13-10-26(20-12(13)3-2-8-25-20)17-7-6-11(21(28)29)9-16(17)24/h1-10H,(H,28,29)
InChIKeyFHJYLSPYBDKOQJ-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.40
Rot. Bonds4

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

4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 118142030) has the molecular formula C21H11Cl2FN2O3 and a molecular weight of 429.23 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID118142030
Molecular FormulaC21H11Cl2FN2O3
Molecular Weight429.23 g/mol
Exact Mass428.01
IUPAC Name4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1
InChIInChI=1S/C21H11Cl2FN2O3/c22-14-4-1-5-15(23)18(14)19(27)13-10-26(20-12(13)3-2-8-25-20)17-7-6-11(21(28)29)9-16(17)24/h1-10H,(H,28,29)
InChIKeyFHJYLSPYBDKOQJ-UHFFFAOYSA-N
XLogP5.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.40
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]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (CID 118142030) is 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccnc32)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is FHJYLSPYBDKOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2FN2O3/c22-14-4-1-5-15(23)18(14)19(27)13-10-26(20-12(13)3-2-8-25-20)17-7-6-11(21(28)29)9-16(17)24/h1-10H,(H,28,29).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 429.23 g/mol, XLogP of 5.40, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 118142030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).