2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol

C36H28N4O4 — CID 139060979

IUPAC2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol
SMILESCOc1cc(-c2nc3ccccc3n3cccc23)ccc1O.COc1cc(-c2nc3ccccc3n3cccc23)ccc1O
InChIInChI=1S/2C18H14N2O2/c2*1-22-17-11-12(8-9-16(17)21)18-15-7-4-10-20(15)14-6-3-2-5-13(14)19-18/h2*2-11,21H,1H3
InChIKeyYZIVCRVILYWSEK-UHFFFAOYSA-N
MW580.64 g/mol
LogP7.74
Rot. Bonds4

About 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol

2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol (PubChem CID 139060979) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol.

Molecular Properties

Compound Name2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol
PubChem CID139060979
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol
SMILESCOc1cc(-c2nc3ccccc3n3cccc23)ccc1O.COc1cc(-c2nc3ccccc3n3cccc23)ccc1O
InChIInChI=1S/2C18H14N2O2/c2*1-22-17-11-12(8-9-16(17)21)18-15-7-4-10-20(15)14-6-3-2-5-13(14)19-18/h2*2-11,21H,1H3
InChIKeyYZIVCRVILYWSEK-UHFFFAOYSA-N
XLogP7.74
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol?
The IUPAC name of 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol (CID 139060979) is 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol.
What is the SMILES notation for 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol?
The canonical SMILES for 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol is COc1cc(-c2nc3ccccc3n3cccc23)ccc1O.COc1cc(-c2nc3ccccc3n3cccc23)ccc1O.
What is the InChIKey of 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol?
The InChIKey is YZIVCRVILYWSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N2O2/c2*1-22-17-11-12(8-9-16(17)21)18-15-7-4-10-20(15)14-6-3-2-5-13(14)19-18/h2*2-11,21H,1H3.
What are the key properties of 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol?
2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol has a molecular weight of 580.64 g/mol, XLogP of 7.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-pyrrolo[1,2-a]quinoxalin-4-ylphenol is sourced from PubChem (CID 139060979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).