2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile

C28H28N4O3 — CID 118551910

IUPAC2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H28N4O3/c29-16-20-14-19(4-5-28(20)35-23-8-12-34-13-9-23)24-2-1-3-26-25(24)15-27(31-26)21-17-30-32(18-21)22-6-10-33-11-7-22/h1-5,14-15,17-18,22-23,31H,6-13H2
InChIKeyBXZWNBACQLCMEL-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.48
Rot. Bonds5

About 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (PubChem CID 118551910) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
PubChem CID118551910
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H28N4O3/c29-16-20-14-19(4-5-28(20)35-23-8-12-34-13-9-23)24-2-1-3-26-25(24)15-27(31-26)21-17-30-32(18-21)22-6-10-33-11-7-22/h1-5,14-15,17-18,22-23,31H,6-13H2
InChIKeyBXZWNBACQLCMEL-UHFFFAOYSA-N
XLogP5.48
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (CID 118551910) is 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
The InChIKey is BXZWNBACQLCMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c29-16-20-14-19(4-5-28(20)35-23-8-12-34-13-9-23)24-2-1-3-26-25(24)15-27(31-26)21-17-30-32(18-21)22-6-10-33-11-7-22/h1-5,14-15,17-18,22-23,31H,6-13H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile has a molecular weight of 468.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).