methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate

C20H17N3O3 — CID 129157855

IUPACmethyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate
SMILESC=CC(=O)Nc1cc(CC(=O)OC)cc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C20H17N3O3/c1-3-19(24)22-15-9-13(10-20(25)26-2)8-14(11-15)18-12-21-16-6-4-5-7-17(16)23-18/h3-9,11-12H,1,10H2,2H3,(H,22,24)
InChIKeyGDVMQTZLLKVRDZ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.14
Rot. Bonds5

About methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate

methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate (PubChem CID 129157855) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate
PubChem CID129157855
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate
SMILESC=CC(=O)Nc1cc(CC(=O)OC)cc(-c2cnc3ccccc3n2)c1
InChIInChI=1S/C20H17N3O3/c1-3-19(24)22-15-9-13(10-20(25)26-2)8-14(11-15)18-12-21-16-6-4-5-7-17(16)23-18/h3-9,11-12H,1,10H2,2H3,(H,22,24)
InChIKeyGDVMQTZLLKVRDZ-UHFFFAOYSA-N
XLogP3.14
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate?
The IUPAC name of methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate (CID 129157855) is methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate is C=CC(=O)Nc1cc(CC(=O)OC)cc(-c2cnc3ccccc3n2)c1.
What is the InChIKey of methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate?
The InChIKey is GDVMQTZLLKVRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-3-19(24)22-15-9-13(10-20(25)26-2)8-14(11-15)18-12-21-16-6-4-5-7-17(16)23-18/h3-9,11-12H,1,10H2,2H3,(H,22,24).
What are the key properties of methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate?
methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate has a molecular weight of 347.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(prop-2-enoylamino)-5-quinoxalin-2-ylphenyl]acetate is sourced from PubChem (CID 129157855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).