4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

C26H26ClFN4O — CID 53250007

IUPAC4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCCOc1cc(F)cc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClFN4O/c1-3-33-21-15-18(14-19(28)16-21)23-24-22(27)8-9-30-26(24)31(2)25(23)17-4-6-20(7-5-17)32-12-10-29-11-13-32/h4-9,14-16,29H,3,10-13H2,1-2H3
InChIKeyCPUDBRUWQHYDMN-UHFFFAOYSA-N
MW464.97 g/mol
LogP5.51
Rot. Bonds5

About 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 53250007) has the molecular formula C26H26ClFN4O and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID53250007
Molecular FormulaC26H26ClFN4O
Molecular Weight464.97 g/mol
Exact Mass464.18
IUPAC Name4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine
SMILESCCOc1cc(F)cc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClFN4O/c1-3-33-21-15-18(14-19(28)16-21)23-24-22(27)8-9-30-26(24)31(2)25(23)17-4-6-20(7-5-17)32-12-10-29-11-13-32/h4-9,14-16,29H,3,10-13H2,1-2H3
InChIKeyCPUDBRUWQHYDMN-UHFFFAOYSA-N
XLogP5.51
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.97
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine (CID 53250007) is 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is CCOc1cc(F)cc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1.
What is the InChIKey of 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is CPUDBRUWQHYDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O/c1-3-33-21-15-18(14-19(28)16-21)23-24-22(27)8-9-30-26(24)31(2)25(23)17-4-6-20(7-5-17)32-12-10-29-11-13-32/h4-9,14-16,29H,3,10-13H2,1-2H3.
What are the key properties of 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 464.97 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-ethoxy-5-fluorophenyl)-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53250007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).