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

C30H30N4O2 — CID 118551911

IUPAC2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H30N4O2/c31-20-23-18-22(6-9-30(23)36-25-10-16-35-17-11-25)26-2-1-3-28-27(26)19-29(33-28)21-4-7-24(8-5-21)34-14-12-32-13-15-34/h1-9,18-19,25,32-33H,10-17H2
InChIKeyXQQZKRRJMCURQP-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.34
Rot. Bonds5

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

2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 118551911) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
PubChem CID118551911
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H30N4O2/c31-20-23-18-22(6-9-30(23)36-25-10-16-35-17-11-25)26-2-1-3-28-27(26)19-29(33-28)21-4-7-24(8-5-21)34-14-12-32-13-15-34/h1-9,18-19,25,32-33H,10-17H2
InChIKeyXQQZKRRJMCURQP-UHFFFAOYSA-N
XLogP5.34
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 118551911) is 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
The InChIKey is XQQZKRRJMCURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c31-20-23-18-22(6-9-30(23)36-25-10-16-35-17-11-25)26-2-1-3-28-27(26)19-29(33-28)21-4-7-24(8-5-21)34-14-12-32-13-15-34/h1-9,18-19,25,32-33H,10-17H2.
What are the key properties of 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 118551911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).