2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide

C23H21FN4O4 — CID 59825015

IUPAC2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cc(C(O)C(=O)N(C)C)c[n+]([O-])c3)cc12
InChIInChI=1S/C23H21FN4O4/c1-27(2)23(30)21(29)15-6-14(11-28(31)12-15)13-7-18-19(10-26-22(18)25-9-13)17-8-16(24)4-5-20(17)32-3/h4-12,21,29H,1-3H3,(H,25,26)
InChIKeyTYFAJXPGACEOGY-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.80
Rot. Bonds5

About 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide

2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 59825015) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide
PubChem CID59825015
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide
SMILESCOc1ccc(F)cc1-c1c[nH]c2ncc(-c3cc(C(O)C(=O)N(C)C)c[n+]([O-])c3)cc12
InChIInChI=1S/C23H21FN4O4/c1-27(2)23(30)21(29)15-6-14(11-28(31)12-15)13-7-18-19(10-26-22(18)25-9-13)17-8-16(24)4-5-20(17)32-3/h4-12,21,29H,1-3H3,(H,25,26)
InChIKeyTYFAJXPGACEOGY-UHFFFAOYSA-N
XLogP2.80
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide?
The IUPAC name of 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide (CID 59825015) is 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide is COc1ccc(F)cc1-c1c[nH]c2ncc(-c3cc(C(O)C(=O)N(C)C)c[n+]([O-])c3)cc12.
What is the InChIKey of 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide?
The InChIKey is TYFAJXPGACEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-27(2)23(30)21(29)15-6-14(11-28(31)12-15)13-7-18-19(10-26-22(18)25-9-13)17-8-16(24)4-5-20(17)32-3/h4-12,21,29H,1-3H3,(H,25,26).
What are the key properties of 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide?
2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 436.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-oxidopyridin-1-ium-3-yl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 59825015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).