4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline

C18H14N4O — CID 90261571

IUPAC4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C18H14N4O/c19-12-3-5-13(6-4-12)23-18-16(2-1-9-22-18)14-7-10-20-17-15(14)8-11-21-17/h1-11H,19H2,(H,20,21)
InChIKeyINSCAYBSKWWXNW-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.00
Rot. Bonds3

About 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline

4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline (PubChem CID 90261571) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline.

Molecular Properties

Compound Name4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline
PubChem CID90261571
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline
SMILESNc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C18H14N4O/c19-12-3-5-13(6-4-12)23-18-16(2-1-9-22-18)14-7-10-20-17-15(14)8-11-21-17/h1-11H,19H2,(H,20,21)
InChIKeyINSCAYBSKWWXNW-UHFFFAOYSA-N
XLogP4.00
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline?
The IUPAC name of 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline (CID 90261571) is 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline.
What is the SMILES notation for 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline?
The canonical SMILES for 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline is Nc1ccc(Oc2ncccc2-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline?
The InChIKey is INSCAYBSKWWXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-12-3-5-13(6-4-12)23-18-16(2-1-9-22-18)14-7-10-20-17-15(14)8-11-21-17/h1-11H,19H2,(H,20,21).
What are the key properties of 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline?
4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline has a molecular weight of 302.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]aniline is sourced from PubChem (CID 90261571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).