ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

C21H20N4O5 — CID 660107

IUPACethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12
InChIInChI=1S/C21H20N4O5/c1-2-28-21(27)16-17-19(24-14-8-4-3-7-13(14)23-17)25(18(16)22)10-6-12-30-20(26)15-9-5-11-29-15/h3-5,7-9,11H,2,6,10,12,22H2,1H3
InChIKeyJBIVGEZDJVWZTJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 660107) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID660107
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12
InChIInChI=1S/C21H20N4O5/c1-2-28-21(27)16-17-19(24-14-8-4-3-7-13(14)23-17)25(18(16)22)10-6-12-30-20(26)15-9-5-11-29-15/h3-5,7-9,11H,2,6,10,12,22H2,1H3
InChIKeyJBIVGEZDJVWZTJ-UHFFFAOYSA-N
XLogP3.18
TPSA122.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 660107) is ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(N)n(CCCOC(=O)c2ccco2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is JBIVGEZDJVWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-28-21(27)16-17-19(24-14-8-4-3-7-13(14)23-17)25(18(16)22)10-6-12-30-20(26)15-9-5-11-29-15/h3-5,7-9,11H,2,6,10,12,22H2,1H3.
What are the key properties of ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-[3-(furan-2-carbonyloxy)propyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 660107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).