3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

C23H18BrFN4O2 — CID 24951650

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Br)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18BrFN4O2/c1-30-20-7-13(6-14-10-26-23-16(14)8-15(24)11-27-23)17(25)9-21(20)31-12-22-28-18-4-2-3-5-19(18)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyRKVKIVYSEUOCEM-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.52
Rot. Bonds6

About 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24951650) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
PubChem CID24951650
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Br)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18BrFN4O2/c1-30-20-7-13(6-14-10-26-23-16(14)8-15(24)11-27-23)17(25)9-21(20)31-12-22-28-18-4-2-3-5-19(18)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyRKVKIVYSEUOCEM-UHFFFAOYSA-N
XLogP5.52
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (CID 24951650) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncc(Br)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RKVKIVYSEUOCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-30-20-7-13(6-14-10-26-23-16(14)8-15(24)11-27-23)17(25)9-21(20)31-12-22-28-18-4-2-3-5-19(18)29-22/h2-5,7-11H,6,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 481.33 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24951650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).