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

C29H24N4O2 — CID 118551841

IUPAC2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H24N4O2/c30-19-22-17-21(7-10-29(22)35-24-11-15-34-16-12-24)25-3-1-4-27-26(25)18-28(32-27)20-5-8-23(9-6-20)33-14-2-13-31-33/h1-10,13-14,17-18,24,32H,11-12,15-16H2
InChIKeyWFUKNEOTMAHTEQ-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.12
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551841) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551841
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C29H24N4O2/c30-19-22-17-21(7-10-29(22)35-24-11-15-34-16-12-24)25-3-1-4-27-26(25)18-28(32-27)20-5-8-23(9-6-20)33-14-2-13-31-33/h1-10,13-14,17-18,24,32H,11-12,15-16H2
InChIKeyWFUKNEOTMAHTEQ-UHFFFAOYSA-N
XLogP6.12
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551841) is 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is WFUKNEOTMAHTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c30-19-22-17-21(7-10-29(22)35-24-11-15-34-16-12-24)25-3-1-4-27-26(25)18-28(32-27)20-5-8-23(9-6-20)33-14-2-13-31-33/h1-10,13-14,17-18,24,32H,11-12,15-16H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).