zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)

C34H28Cl2N4O2Zn — CID 139074275

IUPACzinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)
SMILES[O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[Zn+2]
InChIInChI=1S/2C17H15ClN2O.Zn/c2*18-14-5-6-17(21)13(9-14)10-19-8-7-12-11-20-16-4-2-1-3-15(12)16;/h2*1-6,9-11,20-21H,7-8H2;/q;;+2/p-2/b2*19-10+;
InChIKeyVUIXVPVEYDILMT-RDNAOHLQSA-L
MW660.92 g/mol
LogP7.11
Rot. Bonds8

About zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)

zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate) (PubChem CID 139074275) has the molecular formula C34H28Cl2N4O2Zn and a molecular weight of 660.92 g/mol. Its IUPAC name is zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate).

Molecular Properties

Compound Namezinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)
PubChem CID139074275
Molecular FormulaC34H28Cl2N4O2Zn
Molecular Weight660.92 g/mol
Exact Mass658.09
IUPAC Namezinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)
SMILES[O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[Zn+2]
InChIInChI=1S/2C17H15ClN2O.Zn/c2*18-14-5-6-17(21)13(9-14)10-19-8-7-12-11-20-16-4-2-1-3-15(12)16;/h2*1-6,9-11,20-21H,7-8H2;/q;;+2/p-2/b2*19-10+;
InChIKeyVUIXVPVEYDILMT-RDNAOHLQSA-L
XLogP7.11
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(1H-indol-3-yl)ethyl]-6H-chromeno[2,3-b]indol-11-imine
CID 136238975
2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol
CID 7118226
2-[bis(1H-indol-3-yl)methyl]-4,6-dichlorophenol
CID 168274635
2-[bis(1H-indol-3-yl)methyl]-6-chlorophenol
CID 168296197
4-chloro-2-({[2-(1H-indol-3-yl)ethyl]imino}methyl)benzenol
CID 5217426
Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
3-[6-chloro-4-(1H-indol-3-yl)-2,3-dihydrochromen-4-yl]-1H-indole
CID 132486868
6-Chloro-4-(indol-3-yl)-2-phenyl-4h-chromene
CID 129842288
Bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(2+)
CID 139187307
2-(1-(1H-Indol-3-yl)ethyl)phenol
CID 139199506
3-(6-chloro-4H-chromen-4-yl)-1H-indole
CID 176423724
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720976

Frequently Asked Questions

What is the IUPAC name of zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)?
The IUPAC name of zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate) (CID 139074275) is zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate).
What is the SMILES notation for zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)?
The canonical SMILES for zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate) is [O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[O-]c1ccc(Cl)cc1/C=N/CCc1c[nH]c2ccccc12.[Zn+2].
What is the InChIKey of zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)?
The InChIKey is VUIXVPVEYDILMT-RDNAOHLQSA-L. The full InChI is InChI=1S/2C17H15ClN2O.Zn/c2*18-14-5-6-17(21)13(9-14)10-19-8-7-12-11-20-16-4-2-1-3-15(12)16;/h2*1-6,9-11,20-21H,7-8H2;/q;;+2/p-2/b2*19-10+;.
What are the key properties of zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate)?
zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate) has a molecular weight of 660.92 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4-chloro-2-[2-(1H-indol-3-yl)ethyliminomethyl]phenolate) is sourced from PubChem (CID 139074275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).