2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C18H20N4O2 — CID 661924

IUPAC2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESC=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2/c1-4-9-22-16(19)14(18(23)24-10-11(2)3)15-17(22)21-13-8-6-5-7-12(13)20-15/h4-8,11H,1,9-10,19H2,2-3H3
InChIKeyAMLPRIYOXKCPCV-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.17
Rot. Bonds5

About 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate

2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 661924) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID661924
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESC=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2/c1-4-9-22-16(19)14(18(23)24-10-11(2)3)15-17(22)21-13-8-6-5-7-12(13)20-15/h4-8,11H,1,9-10,19H2,2-3H3
InChIKeyAMLPRIYOXKCPCV-UHFFFAOYSA-N
XLogP3.17
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 661924) is 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate is C=CCn1c(N)c(C(=O)OCC(C)C)c2nc3ccccc3nc21.
What is the InChIKey of 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is AMLPRIYOXKCPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-9-22-16(19)14(18(23)24-10-11(2)3)15-17(22)21-13-8-6-5-7-12(13)20-15/h4-8,11H,1,9-10,19H2,2-3H3.
What are the key properties of 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-amino-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 661924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).