5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one

C17H14ClFN4O — CID 142428003

IUPAC5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc4[nH]n(C)c(=O)c4c3F)cc12
InChIInChI=1S/C17H14ClFN4O/c1-3-9-11-6-8(7-20-16(11)21-15(9)18)10-4-5-12-13(14(10)19)17(24)23(2)22-12/h4-7,22H,3H2,1-2H3,(H,20,21)
InChIKeyUUOQTKWBCHLDLS-UHFFFAOYSA-N
MW344.78 g/mol
LogP3.76
Rot. Bonds2

About 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one

5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one (PubChem CID 142428003) has the molecular formula C17H14ClFN4O and a molecular weight of 344.78 g/mol. Its IUPAC name is 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one.

Molecular Properties

Compound Name5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one
PubChem CID142428003
Molecular FormulaC17H14ClFN4O
Molecular Weight344.78 g/mol
Exact Mass344.08
IUPAC Name5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one
SMILESCCc1c(Cl)[nH]c2ncc(-c3ccc4[nH]n(C)c(=O)c4c3F)cc12
InChIInChI=1S/C17H14ClFN4O/c1-3-9-11-6-8(7-20-16(11)21-15(9)18)10-4-5-12-13(14(10)19)17(24)23(2)22-12/h4-7,22H,3H2,1-2H3,(H,20,21)
InChIKeyUUOQTKWBCHLDLS-UHFFFAOYSA-N
XLogP3.76
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one?
The IUPAC name of 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one (CID 142428003) is 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one.
What is the SMILES notation for 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one?
The canonical SMILES for 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one is CCc1c(Cl)[nH]c2ncc(-c3ccc4[nH]n(C)c(=O)c4c3F)cc12.
What is the InChIKey of 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one?
The InChIKey is UUOQTKWBCHLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O/c1-3-9-11-6-8(7-20-16(11)21-15(9)18)10-4-5-12-13(14(10)19)17(24)23(2)22-12/h4-7,22H,3H2,1-2H3,(H,20,21).
What are the key properties of 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one?
5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one has a molecular weight of 344.78 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-fluoro-2-methyl-1H-indazol-3-one is sourced from PubChem (CID 142428003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).