2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile

C23H26N4O — CID 172837364

IUPAC2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C23H26N4O/c24-18-19-6-1-2-9-23(19)28-17-4-3-12-26-13-15-27(16-14-26)22-8-5-7-21-20(22)10-11-25-21/h1-2,5-11,25H,3-4,12-17H2
InChIKeyWIGHBVNIPPDNPQ-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.02
Rot. Bonds7

About 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile

2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile (PubChem CID 172837364) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
PubChem CID172837364
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
SMILESN#Cc1ccccc1OCCCCN1CCN(c2cccc3[nH]ccc23)CC1
InChIInChI=1S/C23H26N4O/c24-18-19-6-1-2-9-23(19)28-17-4-3-12-26-13-15-27(16-14-26)22-8-5-7-21-20(22)10-11-25-21/h1-2,5-11,25H,3-4,12-17H2
InChIKeyWIGHBVNIPPDNPQ-UHFFFAOYSA-N
XLogP4.02
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The IUPAC name of 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile (CID 172837364) is 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The canonical SMILES for 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile is N#Cc1ccccc1OCCCCN1CCN(c2cccc3[nH]ccc23)CC1.
What is the InChIKey of 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The InChIKey is WIGHBVNIPPDNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c24-18-19-6-1-2-9-23(19)28-17-4-3-12-26-13-15-27(16-14-26)22-8-5-7-21-20(22)10-11-25-21/h1-2,5-11,25H,3-4,12-17H2.
What are the key properties of 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile is sourced from PubChem (CID 172837364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).