4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline

C15H11ClFN3O — CID 163933613

IUPAC4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline
SMILESC=Cc1c[nH]c2nc(Cl)cc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C15H11ClFN3O/c1-2-8-7-19-15-14(8)12(6-13(16)20-15)21-11-4-3-9(18)5-10(11)17/h2-7H,1,18H2,(H,19,20)
InChIKeyRKUZAJUGWOOOCX-UHFFFAOYSA-N
MW303.72 g/mol
LogP4.37
Rot. Bonds3

About 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline

4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline (PubChem CID 163933613) has the molecular formula C15H11ClFN3O and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline
PubChem CID163933613
Molecular FormulaC15H11ClFN3O
Molecular Weight303.72 g/mol
Exact Mass303.06
IUPAC Name4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline
SMILESC=Cc1c[nH]c2nc(Cl)cc(Oc3ccc(N)cc3F)c12
InChIInChI=1S/C15H11ClFN3O/c1-2-8-7-19-15-14(8)12(6-13(16)20-15)21-11-4-3-9(18)5-10(11)17/h2-7H,1,18H2,(H,19,20)
InChIKeyRKUZAJUGWOOOCX-UHFFFAOYSA-N
XLogP4.37
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline?
The IUPAC name of 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline (CID 163933613) is 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline.
What is the SMILES notation for 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline?
The canonical SMILES for 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline is C=Cc1c[nH]c2nc(Cl)cc(Oc3ccc(N)cc3F)c12.
What is the InChIKey of 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline?
The InChIKey is RKUZAJUGWOOOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O/c1-2-8-7-19-15-14(8)12(6-13(16)20-15)21-11-4-3-9(18)5-10(11)17/h2-7H,1,18H2,(H,19,20).
What are the key properties of 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline?
4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline has a molecular weight of 303.72 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-ethenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluoroaniline is sourced from PubChem (CID 163933613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).