2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole

C24H21FN4O3 — CID 59803867

IUPAC2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(C(OC)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H21FN4O3/c1-30-20-10-15(23(31-2)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12,23H,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyGNXZLLQYMDFZFD-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.90
Rot. Bonds7

About 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole

2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole (PubChem CID 59803867) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
PubChem CID59803867
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(C(OC)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H21FN4O3/c1-30-20-10-15(23(31-2)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12,23H,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyGNXZLLQYMDFZFD-UHFFFAOYSA-N
XLogP4.90
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole (CID 59803867) is 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole is COc1cc(C(OC)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
The InChIKey is GNXZLLQYMDFZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-30-20-10-15(23(31-2)16-12-27-24-14(16)6-5-9-26-24)17(25)11-21(20)32-13-22-28-18-7-3-4-8-19(18)29-22/h3-12,23H,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole?
2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole has a molecular weight of 432.46 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-methoxy-4-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 59803867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).