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

C24H20ClFN4O2 — CID 24951649

IUPAC3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClFN4O2/c1-31-21-9-14(8-15-12-27-24-17(15)10-16(25)13-28-24)18(26)11-22(21)32-7-6-23-29-19-4-2-3-5-20(19)30-23/h2-5,9-13H,6-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyBUDQKQATSGYISU-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.45
Rot. Bonds7

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

3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 24951649) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID24951649
Molecular FormulaC24H20ClFN4O2
Molecular Weight450.90 g/mol
Exact Mass450.13
IUPAC Name3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClFN4O2/c1-31-21-9-14(8-15-12-27-24-17(15)10-16(25)13-28-24)18(26)11-22(21)32-7-6-23-29-19-4-2-3-5-20(19)30-23/h2-5,9-13H,6-8H2,1H3,(H,27,28)(H,29,30)
InChIKeyBUDQKQATSGYISU-UHFFFAOYSA-N
XLogP5.45
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 24951649) is 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is COc1cc(Cc2c[nH]c3ncc(Cl)cc23)c(F)cc1OCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is BUDQKQATSGYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-31-21-9-14(8-15-12-27-24-17(15)10-16(25)13-28-24)18(26)11-22(21)32-7-6-23-29-19-4-2-3-5-20(19)30-23/h2-5,9-13H,6-8H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 450.90 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(1H-benzimidazol-2-yl)ethoxy]-2-fluoro-5-methoxyphenyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 24951649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).