2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H20N4O3 — CID 660498

IUPAC2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C21H20N4O3/c1-27-11-12-28-21(26)17-18-20(24-16-10-6-5-9-15(16)23-18)25(19(17)22)13-14-7-3-2-4-8-14/h2-10H,11-13,22H2,1H3
InChIKeyPXMVRGDBWLEKHX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.02
Rot. Bonds6

About 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate

2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 660498) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID660498
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCOCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C21H20N4O3/c1-27-11-12-28-21(26)17-18-20(24-16-10-6-5-9-15(16)23-18)25(19(17)22)13-14-7-3-2-4-8-14/h2-10H,11-13,22H2,1H3
InChIKeyPXMVRGDBWLEKHX-UHFFFAOYSA-N
XLogP3.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 660498) is 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate is COCCOC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is PXMVRGDBWLEKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-27-11-12-28-21(26)17-18-20(24-16-10-6-5-9-15(16)23-18)25(19(17)22)13-14-7-3-2-4-8-14/h2-10H,11-13,22H2,1H3.
What are the key properties of 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 376.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-1-benzylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 660498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).