methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate

C16H14N2O4S — CID 58759130

IUPACmethyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOOSc1ccc(-c2ccc3ccn(C(=O)OC)c3n2)cc1
InChIInChI=1S/C16H14N2O4S/c1-20-16(19)18-10-9-12-5-8-14(17-15(12)18)11-3-6-13(7-4-11)23-22-21-2/h3-10H,1-2H3
InChIKeyULCFWFYPPQHGJX-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.90
Rot. Bonds4

About methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate

methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 58759130) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID58759130
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namemethyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCOOSc1ccc(-c2ccc3ccn(C(=O)OC)c3n2)cc1
InChIInChI=1S/C16H14N2O4S/c1-20-16(19)18-10-9-12-5-8-14(17-15(12)18)11-3-6-13(7-4-11)23-22-21-2/h3-10H,1-2H3
InChIKeyULCFWFYPPQHGJX-UHFFFAOYSA-N
XLogP3.90
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 175841453
[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol
CID 58759122
tert-butyl 6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 164556166
methyl 5-hydroxyindole-1-carboxylate
CID 162343401
methyl 7-methoxy-1-oxoisoquinoline-2-carboxylate
CID 175088809
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 121050323
N-(4-methoxyphenyl)-2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370402
methyl 5-formylindole-1-carboxylate
CID 59927720
cyclooctane;2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 75366540
methyl 5-cyanoindole-1-carboxylate
CID 15422551
1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 11646937
methyl 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693200

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 58759130) is methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is COOSc1ccc(-c2ccc3ccn(C(=O)OC)c3n2)cc1.
What is the InChIKey of methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ULCFWFYPPQHGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-20-16(19)18-10-9-12-5-8-14(17-15(12)18)11-3-6-13(7-4-11)23-22-21-2/h3-10H,1-2H3.
What are the key properties of methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate?
methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 330.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 58759130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).