3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile

C29H30N5+ — CID 2320764

IUPAC3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=NN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H29N5/c30-16-9-17-33-23-26(27-14-7-8-15-28(27)33)22-31-34-20-18-32(19-21-34)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,22-23,29H,9,17-21H2/p+1
InChIKeyZDLNAQMHNJKJHW-UHFFFAOYSA-O
MW448.59 g/mol
LogP3.88
Rot. Bonds7

About 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile

3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile (PubChem CID 2320764) has the molecular formula C29H30N5+ and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile
PubChem CID2320764
Molecular FormulaC29H30N5+
Molecular Weight448.59 g/mol
Exact Mass448.25
IUPAC Name3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C=NN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C29H29N5/c30-16-9-17-33-23-26(27-14-7-8-15-28(27)33)22-31-34-20-18-32(19-21-34)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,22-23,29H,9,17-21H2/p+1
InChIKeyZDLNAQMHNJKJHW-UHFFFAOYSA-O
XLogP3.88
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
3-[3-[(Z)-benzimidazol-1-yliminomethyl]indol-1-yl]propanenitrile
CID 9023975
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
CID 30234194
(Z)-N-(4-benzhydrylpiperazin-4-ium-1-yl)-1-(2,3-dimethoxyphenyl)methanimine
CID 7271887
2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 135849095
N-[[1-(2-cyanoethyl)indol-3-yl]methylideneamino]pyrazine-2-carboxamide
CID 2324051
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(3R)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237203
2-(benzotriazol-1-yl)-N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]acetamide
CID 8976104
2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
CID 126381062
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-methyl-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 75369288

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile (CID 2320764) is 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile is N#CCCn1cc(C=NN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile?
The InChIKey is ZDLNAQMHNJKJHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N5/c30-16-9-17-33-23-26(27-14-7-8-15-28(27)33)22-31-34-20-18-32(19-21-34)29(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-8,10-15,22-23,29H,9,17-21H2/p+1.
What are the key properties of 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile?
3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile has a molecular weight of 448.59 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 2320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).