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

C22H14ClFN2O3 — CID 155569310

IUPAC4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12
InChIInChI=1S/C22H14ClFN2O3/c1-12-4-2-6-16(23)19(12)20(27)15-11-26(21-14(15)5-3-9-25-21)18-8-7-13(22(28)29)10-17(18)24/h2-11H,1H3,(H,28,29)
InChIKeyRFGAQANPYWTJSL-UHFFFAOYSA-N
MW408.82 g/mol
LogP5.06
Rot. Bonds4

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

4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 155569310) has the molecular formula C22H14ClFN2O3 and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID155569310
Molecular FormulaC22H14ClFN2O3
Molecular Weight408.82 g/mol
Exact Mass408.07
IUPAC Name4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12
InChIInChI=1S/C22H14ClFN2O3/c1-12-4-2-6-16(23)19(12)20(27)15-11-26(21-14(15)5-3-9-25-21)18-8-7-13(22(28)29)10-17(18)24/h2-11H,1H3,(H,28,29)
InChIKeyRFGAQANPYWTJSL-UHFFFAOYSA-N
XLogP5.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 5330611
CID 5330611
CID 117964962
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CID 117964978
CID 117964978
CID 118142030
CID 118142030
CID 121470706
CID 121470706
CID 121470709
CID 121470709
CID 121480641
CID 121480641
CID 121480642
CID 121480642
CID 46233063
CID 46233063
CID 150802389
CID 150802389
CID 155519864
CID 155519864
CID 155535342
CID 155535342

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (CID 155569310) is 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2F)c2ncccc12.
What is the InChIKey of 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is RFGAQANPYWTJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O3/c1-12-4-2-6-16(23)19(12)20(27)15-11-26(21-14(15)5-3-9-25-21)18-8-7-13(22(28)29)10-17(18)24/h2-11H,1H3,(H,28,29).
What are the key properties of 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 408.82 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-methylbenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155569310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).