3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile

C26H24N4O2 — CID 133169278

IUPAC3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN/N=C/c2cn(Cc3cccc(C#N)c3)c3ccccc23)cc1OC
InChIInChI=1S/C26H24N4O2/c1-31-25-11-10-20(13-26(25)32-2)15-28-29-16-22-18-30(24-9-4-3-8-23(22)24)17-21-7-5-6-19(12-21)14-27/h3-13,16,18,28H,15,17H2,1-2H3/b29-16+
InChIKeyQSILOQPKWBWSSE-MUFRIFMGSA-N
MW424.50 g/mol
LogP4.70
Rot. Bonds8

About 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile

3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 133169278) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
PubChem CID133169278
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(CN/N=C/c2cn(Cc3cccc(C#N)c3)c3ccccc23)cc1OC
InChIInChI=1S/C26H24N4O2/c1-31-25-11-10-20(13-26(25)32-2)15-28-29-16-22-18-30(24-9-4-3-8-23(22)24)17-21-7-5-6-19(12-21)14-27/h3-13,16,18,28H,15,17H2,1-2H3/b29-16+
InChIKeyQSILOQPKWBWSSE-MUFRIFMGSA-N
XLogP4.70
TPSA71.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 19060384
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245785
4-[[2-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 92658404
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634
1-(2-methoxyphenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]methanamine
CID 29147846
2-(3,4-dimethoxyphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 6107555
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147802
[1-[(3,4-dimethoxyphenyl)methyl]indol-3-yl]-trimethylazanium
CID 102432985
3-[[2-methoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17245967
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169001
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 53474780
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]methanamine
CID 92658351

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 133169278) is 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile is COc1ccc(CN/N=C/c2cn(Cc3cccc(C#N)c3)c3ccccc23)cc1OC.
What is the InChIKey of 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is QSILOQPKWBWSSE-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-31-25-11-10-20(13-26(25)32-2)15-28-29-16-22-18-30(24-9-4-3-8-23(22)24)17-21-7-5-6-19(12-21)14-27/h3-13,16,18,28H,15,17H2,1-2H3/b29-16+.
What are the key properties of 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile?
3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 424.50 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 133169278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).