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

C28H23N3O2 — CID 118551905

IUPAC5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H23N3O2/c29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26/h1-9,14-16,21,30-31H,10-13H2
InChIKeyZSRKJNBIXALHHZ-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.41
Rot. Bonds4

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

5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551905) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551905
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C28H23N3O2/c29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26/h1-9,14-16,21,30-31H,10-13H2
InChIKeyZSRKJNBIXALHHZ-UHFFFAOYSA-N
XLogP6.41
TPSA73.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551905) is 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4cc5ccccc5[nH]4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is ZSRKJNBIXALHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c29-17-20-14-18(8-9-28(20)33-21-10-12-32-13-11-21)22-5-3-7-25-23(22)16-27(31-25)26-15-19-4-1-2-6-24(19)30-26/h1-9,14-16,21,30-31H,10-13H2.
What are the key properties of 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 433.51 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).