ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

C22H23N3O5 — CID 135957357

IUPACethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)COc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C22H23N3O5/c1-4-29-20(27)12-25-17-8-6-5-7-16(17)21(22(25)28)24-23-19(26)13-30-18-10-9-14(2)11-15(18)3/h5-11,28H,4,12-13H2,1-3H3/b24-23+
InChIKeyYLHRECDXFMUZRK-WCWDXBQESA-N
MW409.44 g/mol
LogP4.22
Rot. Bonds7

About ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (PubChem CID 135957357) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
PubChem CID135957357
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)COc2ccc(C)cc2C)c2ccccc21
InChIInChI=1S/C22H23N3O5/c1-4-29-20(27)12-25-17-8-6-5-7-16(17)21(22(25)28)24-23-19(26)13-30-18-10-9-14(2)11-15(18)3/h5-11,28H,4,12-13H2,1-3H3/b24-23+
InChIKeyYLHRECDXFMUZRK-WCWDXBQESA-N
XLogP4.22
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340
2-(3,5-dimethylphenoxy)-N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]iminoacetamide
CID 135674746
ethyl 2-[2-hydroxy-3-[(3-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135673822
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
2-(2,4-dimethylphenoxy)-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 3504473
2-(2-chlorophenoxy)-N-(1-ethyl-2-hydroxyindol-3-yl)iminoacetamide
CID 135674715
ethyl 2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
CID 135784615
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
2-(2-bromophenoxy)-N-(2-hydroxy-5-methyl-1-propylindol-3-yl)iminoacetamide
CID 4501600
ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate
CID 135725774
N-(1-ethyl-2-hydroxy-5-methylindol-3-yl)imino-2-phenoxyacetamide
CID 4500546

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (CID 135957357) is ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is CCOC(=O)Cn1c(O)c(/N=N/C(=O)COc2ccc(C)cc2C)c2ccccc21.
What is the InChIKey of ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The InChIKey is YLHRECDXFMUZRK-WCWDXBQESA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-29-20(27)12-25-17-8-6-5-7-16(17)21(22(25)28)24-23-19(26)13-30-18-10-9-14(2)11-15(18)3/h5-11,28H,4,12-13H2,1-3H3/b24-23+.
What are the key properties of ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate has a molecular weight of 409.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is sourced from PubChem (CID 135957357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).