3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile

C26H25N5O — CID 11441638

IUPAC3-[4-[4-(2-cyano-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESC1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C#N
InChIInChI=1S/C26H25N5O/c27-16-19-4-6-25-24(13-19)20(18-29-25)3-1-2-8-30-9-11-31(12-10-30)22-5-7-26-21(14-22)15-23(17-28)32-26/h4-7,13-15,18,29H,1-3,8-12H2
InChIKeyGMSXHDFLWANNPI-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.80
Rot. Bonds6

About 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile

3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile (PubChem CID 11441638) has the molecular formula C26H25N5O and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[4-[4-(2-cyano-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
PubChem CID11441638
Molecular FormulaC26H25N5O
Molecular Weight423.50 g/mol
Exact Mass423.21
IUPAC Name3-[4-[4-(2-cyano-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESC1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C#N
InChIInChI=1S/C26H25N5O/c27-16-19-4-6-25-24(13-19)20(18-29-25)3-1-2-8-30-9-11-31(12-10-30)22-5-7-26-21(14-22)15-23(17-28)32-26/h4-7,13-15,18,29H,1-3,8-12H2
InChIKeyGMSXHDFLWANNPI-UHFFFAOYSA-N
XLogP4.80
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity731

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Vilazodone
CID 6918314
2-benzofurancarboxamide, 5-(4-(4-(5-cyano-1H-indol-3-yl)butyl)-1-piperazinyl)-, hydrochloride (1:1)
CID 6918313
3-{4-[4-(2-Oxo-2H-chromen-6-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 9867165
3-{4-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 9978693
3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 10410574
5-{4-[4-(5-Fluoro-1H-indol-3-yl)-butyl]-piperazin-1-yl}-benzofuran-2-carboxylic acid amide
CID 11316467
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11406934
3-{4-[4-(2,3-Dihydro-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11750460
3-[4-(4-Chroman-6-yl-piperazin-1-yl)-butyl]-1H-indole-5-carbonitrile
CID 11774334
4-(4-methyl-1H-indol-5-ylamino)-5-(5-((4-methylpiperazin-1-yl)methyl)benzofuran-2-yl)nicotinonitrile
CID 23627212
5-(5-((4-ethylpiperazin-1-yl)methyl)benzofuran-2-yl)-4-(4-methyl-1H-indol-5-ylamino)nicotinonitrile
CID 45485748
3-[4-(4-{2-Cyano-3-[2-(2-ethoxy-ethoxy)-ethoxy]-phenyl}-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 11785924

Frequently Asked Questions

What is the IUPAC name of 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The IUPAC name of 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile (CID 11441638) is 3-[4-[4-(2-cyano-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The canonical SMILES for 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile is C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C#N.
What is the InChIKey of 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
The InChIKey is GMSXHDFLWANNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c27-16-19-4-6-25-24(13-19)20(18-29-25)3-1-2-8-30-9-11-31(12-10-30)22-5-7-26-21(14-22)15-23(17-28)32-26/h4-7,13-15,18,29H,1-3,8-12H2.
What are the key properties of 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile?
3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile has a molecular weight of 423.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-{4-[4-(2-Cyano-benzofuran-5-yl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile is sourced from PubChem (CID 11441638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).