2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile

C25H21N3O2 — CID 118537401

IUPAC2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H21N3O2/c26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17/h1-8,11,14-15,20H,9-10,12-13H2,(H,27,28)
InChIKeyBNNPHHKTUPMQED-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.33
Rot. Bonds4

About 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile

2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (PubChem CID 118537401) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
PubChem CID118537401
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C25H21N3O2/c26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17/h1-8,11,14-15,20H,9-10,12-13H2,(H,27,28)
InChIKeyBNNPHHKTUPMQED-UHFFFAOYSA-N
XLogP5.33
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (CID 118537401) is 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
The InChIKey is BNNPHHKTUPMQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17/h1-8,11,14-15,20H,9-10,12-13H2,(H,27,28).
What are the key properties of 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?
2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile has a molecular weight of 395.46 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 118537401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).