3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

C25H26N4O — CID 9338428

IUPAC3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H26N4O/c26-13-6-14-29-20-22(23-9-4-5-10-24(23)29)11-12-25(30)28-17-15-27(16-18-28)19-21-7-2-1-3-8-21/h1-5,7-12,20H,6,14-19H2/b12-11+
InChIKeyAUZVPEYAQLEGQM-VAWYXSNFSA-N
MW398.51 g/mol
LogP3.91
Rot. Bonds6

About 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile

3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (PubChem CID 9338428) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
PubChem CID9338428
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H26N4O/c26-13-6-14-29-20-22(23-9-4-5-10-24(23)29)11-12-25(30)28-17-15-27(16-18-28)19-21-7-2-1-3-8-21/h1-5,7-12,20H,6,14-19H2/b12-11+
InChIKeyAUZVPEYAQLEGQM-VAWYXSNFSA-N
XLogP3.91
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(E)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9371799
3-[3-[(E)-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 166190020
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 33024323
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
(E)-N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 55622345
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 26972976
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
3-[3-[(E)-3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 24685637

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile (CID 9338428) is 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
The InChIKey is AUZVPEYAQLEGQM-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H26N4O/c26-13-6-14-29-20-22(23-9-4-5-10-24(23)29)11-12-25(30)28-17-15-27(16-18-28)19-21-7-2-1-3-8-21/h1-5,7-12,20H,6,14-19H2/b12-11+.
What are the key properties of 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile?
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile has a molecular weight of 398.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 9338428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).