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

C24H20ClFN4O3 — CID 24957002

IUPAC3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClFN4O3/c1-31-20-8-15(23(32-2)16-11-28-24-14(16)7-13(25)10-27-24)17(26)9-21(20)33-12-22-29-18-5-3-4-6-19(18)30-22/h3-11,23H,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKZUCQALUTXZAPE-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.56
Rot. Bonds7

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

3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24957002) has the molecular formula C24H20ClFN4O3 and a molecular weight of 466.90 g/mol. Its IUPAC name is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID24957002
Molecular FormulaC24H20ClFN4O3
Molecular Weight466.90 g/mol
Exact Mass466.12
IUPAC Name3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClFN4O3/c1-31-20-8-15(23(32-2)16-11-28-24-14(16)7-13(25)10-27-24)17(26)9-21(20)33-12-22-29-18-5-3-4-6-19(18)30-22/h3-11,23H,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKZUCQALUTXZAPE-UHFFFAOYSA-N
XLogP5.56
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 24957002) is 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is COc1cc(C(OC)c2c[nH]c3ncc(Cl)cc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KZUCQALUTXZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O3/c1-31-20-8-15(23(32-2)16-11-28-24-14(16)7-13(25)10-27-24)17(26)9-21(20)33-12-22-29-18-5-3-4-6-19(18)30-22/h3-11,23H,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 466.90 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-fluoro-5-methoxyphenyl]-methoxymethyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24957002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).