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

C23H18ClFN4O2 — CID 58087218

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18ClFN4O2/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)
InChIKeyJAYKKMYRPXOVEH-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.41
Rot. Bonds6

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

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58087218) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID58087218
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H18ClFN4O2/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)
InChIKeyJAYKKMYRPXOVEH-UHFFFAOYSA-N
XLogP5.41
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 58087587
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2,5-difluorophenyl]methyl]-5-isocyano-1H-pyrrolo[2,3-b]pyridine
CID 59803857
3-[[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58087230
3-[[4-(1H-benzimidazol-2-ylmethoxy)-6-fluoro-3-methoxycyclohexa-1,3-dien-1-yl]methyl]-5-fluoro-1H-pyrrolo[2,3-b]pyridine
CID 71085296
5-chloro-3-[[2-fluoro-5-methoxy-4-[(1-methyl-4,5-dihydrobenzimidazol-2-yl)methoxy]phenyl]methyl]-1H-pyrrolo[2,3-b]pyridine;ethane
CID 143713075
3-[[4-[[4-[(Z)-but-1-en-3-ynyl]-5-methyl-1H-imidazol-2-yl]methoxy]-2-fluoro-5-methoxyphenyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 143712883
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187
N-(1H-benzimidazol-2-ylmethyl)-1-[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66538754
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
4-[[6-[[2-(1H-benzimidazol-2-ylmethoxy)-4-fluoro-5-formylphenoxy]methyl]-1H-benzimidazol-2-yl]methoxy]-2-fluoro-5-methoxybenzaldehyde
CID 143384104
5-chloro-3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
CID 66889479
5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-(2-methoxyphenyl)pyrimidin-2-amine
CID 54589335

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 58087218) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JAYKKMYRPXOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/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-chloro-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 436.87 g/mol, XLogP of 5.41, 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-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58087218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).