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

C20H17N3O6 — CID 3335059

IUPACmethyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C20H17N3O6/c1-27-17(24)10-23-13-7-3-2-6-12(13)18(20(23)26)21-22-19(25)16-11-28-14-8-4-5-9-15(14)29-16/h2-9,16,26H,10-11H2,1H3/b22-21+
InChIKeyUYNMLKAQPDBPJE-QURGRASLSA-N
MW395.37 g/mol
LogP2.97
Rot. Bonds4

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

methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate (PubChem CID 3335059) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
PubChem CID3335059
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Namemethyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
SMILESCOC(=O)Cn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21
InChIInChI=1S/C20H17N3O6/c1-27-17(24)10-23-13-7-3-2-6-12(13)18(20(23)26)21-22-19(25)16-11-28-14-8-4-5-9-15(14)29-16/h2-9,16,26H,10-11H2,1H3/b22-21+
InChIKeyUYNMLKAQPDBPJE-QURGRASLSA-N
XLogP2.97
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate (CID 3335059) is methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate is COC(=O)Cn1c(O)c(/N=N/C(=O)C2COc3ccccc3O2)c2ccccc21.
What is the InChIKey of methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate?
The InChIKey is UYNMLKAQPDBPJE-QURGRASLSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-27-17(24)10-23-13-7-3-2-6-12(13)18(20(23)26)21-22-19(25)16-11-28-14-8-4-5-9-15(14)29-16/h2-9,16,26H,10-11H2,1H3/b22-21+.
What are the key properties of methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate?
methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate has a molecular weight of 395.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate is sourced from PubChem (CID 3335059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).