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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{4-[3-Fluoro-2-(2-Methoxyphenyl)-1h-Indol-5-Yl] Piperidin-1-Yl}-N-Methylethanamine
CID 46867603
3-{4-[4-(2-Oxo-2H-chromen-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9867165
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11406934
3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11774334
1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 2900550
2-(3-Phenoxy-propyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 10892139
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 24825721
5-(4-(2-(4-(2-hydroxyethyl)piperazin-1-yl)ethoxy)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 44573874
5-(4-(2-(2-(dimethylamino)ethylamino)ethoxy)phenyl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 44573902
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(3-(piperazin-1-ylmethylamino)propoxy)phenyl)nicotinonitrile
CID 44573903
4-(1H-indol-5-ylamino)-5-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)nicotinonitrile
CID 44573905
4-(4-methyl-1H-indol-5-ylamino)-5-(4-(2-morpholinoethoxy)phenyl)nicotinonitrile
CID 44574312

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).