methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

C22H20N4O7 — CID 3586516

IUPACmethyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C22H20N4O7/c1-31-19(28)11-26-14-7-3-2-6-13(14)20(22(26)30)25-24-18(27)10-23-21(29)17-12-32-15-8-4-5-9-16(15)33-17/h2-9,17,30H,10-12H2,1H3,(H,23,29)/b25-24+
InChIKeyIZISGGACHMBVNZ-OCOZRVBESA-N
MW452.42 g/mol
LogP2.09
Rot. Bonds6

About methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (PubChem CID 3586516) has the molecular formula C22H20N4O7 and a molecular weight of 452.42 g/mol. Its IUPAC name is methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
PubChem CID3586516
Molecular FormulaC22H20N4O7
Molecular Weight452.42 g/mol
Exact Mass452.13
IUPAC Namemethyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C22H20N4O7/c1-31-19(28)11-26-14-7-3-2-6-13(14)20(22(26)30)25-24-18(27)10-23-21(29)17-12-32-15-8-4-5-9-16(15)33-17/h2-9,17,30H,10-12H2,1H3,(H,23,29)/b25-24+
InChIKeyIZISGGACHMBVNZ-OCOZRVBESA-N
XLogP2.09
TPSA140.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (CID 3586516) is methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is COC(=O)Cn1c(O)c(/N=N/C(=O)CNC(=O)C2COc3ccccc3O2)c2ccccc21.
What is the InChIKey of methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The InChIKey is IZISGGACHMBVNZ-OCOZRVBESA-N. The full InChI is InChI=1S/C22H20N4O7/c1-31-19(28)11-26-14-7-3-2-6-13(14)20(22(26)30)25-24-18(27)10-23-21(29)17-12-32-15-8-4-5-9-16(15)33-17/h2-9,17,30H,10-12H2,1H3,(H,23,29)/b25-24+.
What are the key properties of methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate has a molecular weight of 452.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is sourced from PubChem (CID 3586516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).