3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile

C23H26N4O — CID 10109963

IUPAC3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C23H26N4O/c24-18-19-5-3-6-20(17-19)28-16-2-1-11-26-12-14-27(15-13-26)23-8-4-7-22-21(23)9-10-25-22/h3-10,17,25H,1-2,11-16H2
InChIKeyITVCDURMQFFGRC-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.02
Rot. Bonds7

About 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile (PubChem CID 10109963) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
PubChem CID10109963
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
SMILESN#Cc1cccc(OCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1
InChIInChI=1S/C23H26N4O/c24-18-19-5-3-6-20(17-19)28-16-2-1-11-26-12-14-27(15-13-26)23-8-4-7-22-21(23)9-10-25-22/h3-10,17,25H,1-2,11-16H2
InChIKeyITVCDURMQFFGRC-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'}

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Related Compounds

2-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 172837364
3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile
CID 11567038
4-[4-[4-(2-methoxyphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10110269
4-[4-[4-(2,4-dimethylphenoxy)butyl]piperazin-1-yl]-1H-indole
CID 10156458
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[4-[3-[(6-bromo-3-pyridinyl)oxy]propyl]piperazin-1-yl]-1H-indole;hydrochloride
CID 169091638
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
4-[4-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]propyl]piperazin-1-yl]-1H-indole;hydrochloride
CID 169091655
4-[4-[4-(2,6-dimethylphenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10200617
4-[4-[4-(3-chlorophenyl)sulfanylbutyl]piperazin-1-yl]-1H-indole
CID 10111569
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile (CID 10109963) is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile.
What is the SMILES notation for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The canonical SMILES for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile is N#Cc1cccc(OCCCCN2CCN(c3cccc4[nH]ccc34)CC2)c1.
What is the InChIKey of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
The InChIKey is ITVCDURMQFFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c24-18-19-5-3-6-20(17-19)28-16-2-1-11-26-12-14-27(15-13-26)23-8-4-7-22-21(23)9-10-25-22/h3-10,17,25H,1-2,11-16H2.
What are the key properties of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile?
3-[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 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile is sourced from PubChem (CID 10109963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).