3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile

C23H25FN4 — CID 10134144

IUPAC3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESC1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)F
InChIInChI=1S/C23H25FN4/c24-20-5-7-21(8-6-20)28-13-11-27(12-14-28)10-2-1-3-19-17-26-23-9-4-18(16-25)15-22(19)23/h4-9,15,17,26H,1-3,10-14H2
InChIKeyFAKUMASWBXILCF-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.50
Rot. Bonds6

About 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile

3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile (PubChem CID 10134144) has the molecular formula C23H25FN4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
PubChem CID10134144
Molecular FormulaC23H25FN4
Molecular Weight376.50 g/mol
Exact Mass376.21
IUPAC Name3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESC1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)F
InChIInChI=1S/C23H25FN4/c24-20-5-7-21(8-6-20)28-13-11-27(12-14-28)10-2-1-3-19-17-26-23-9-4-18(16-25)15-22(19)23/h4-9,15,17,26H,1-3,10-14H2
InChIKeyFAKUMASWBXILCF-UHFFFAOYSA-N
XLogP4.50
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity530

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.50
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

N,N-Dimethyltryptamine
CID 6089
Beta-Carboline
CID 64961
Indalpine
CID 44668
Indole-3-acetonitrile
CID 351795
N,N-Diethyltryptamine
CID 6090
Serdemetan
CID 11609586
Indole, 3-((4-methylpiperidino)methyl)-
CID 30438
5-Methyltryptamine
CID 15760
alpha-Methyl-1H-indole-5-ethanamine
CID 55253543
6-Fluoro-3-((1E)-2-(3-pyridinyl)ethenyl)-1H-indole
CID 10014426
5-Fluoro-alpha-methyltryptamine
CID 12834
5-Fluoro-1H-indole-3-ethylamine monohydrochloride
CID 197774

Frequently Asked Questions

What is the IUPAC name of 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The IUPAC name of 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile (CID 10134144) is 3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The canonical SMILES for 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile is C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC=C(C=C4)F.
What is the InChIKey of 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The InChIKey is FAKUMASWBXILCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4/c24-20-5-7-21(8-6-20)28-13-11-27(12-14-28)10-2-1-3-19-17-26-23-9-4-18(16-25)15-22(19)23/h4-9,15,17,26H,1-3,10-14H2.
What are the key properties of 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-{4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile is sourced from PubChem (CID 10134144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).