2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole

C24H21FN4O3 — CID 24956646

IUPAC2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncccc45)cc3OC)[nH]c2c1
InChIInChI=1S/C24H21FN4O3/c1-30-16-5-6-19-20(10-16)29-23(28-19)13-32-22-11-18(25)14(9-21(22)31-2)8-15-12-27-24-17(15)4-3-7-26-24/h3-7,9-12H,8,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMXKWDPAKOSIZJE-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.77
Rot. Bonds7

About 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole

2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole (PubChem CID 24956646) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole
PubChem CID24956646
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncccc45)cc3OC)[nH]c2c1
InChIInChI=1S/C24H21FN4O3/c1-30-16-5-6-19-20(10-16)29-23(28-19)13-32-22-11-18(25)14(9-21(22)31-2)8-15-12-27-24-17(15)4-3-7-26-24/h3-7,9-12H,8,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMXKWDPAKOSIZJE-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole (CID 24956646) is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(COc3cc(F)c(Cc4c[nH]c5ncccc45)cc3OC)[nH]c2c1.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole?
The InChIKey is MXKWDPAKOSIZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3/c1-30-16-5-6-19-20(10-16)29-23(28-19)13-32-22-11-18(25)14(9-21(22)31-2)8-15-12-27-24-17(15)4-3-7-26-24/h3-7,9-12H,8,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole?
2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole has a molecular weight of 432.46 g/mol, XLogP of 4.77, 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-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 24956646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).