ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate

C21H23N3O3 — CID 20940329

IUPACethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CC2CCCN2c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-2-27-20(25)16-9-3-4-10-17(16)22-21(26)24-14-15-8-7-13-23(15)18-11-5-6-12-19(18)24/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,26)
InChIKeyHJZDXXLHIPFNOR-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.88
Rot. Bonds3

About ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate

ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate (PubChem CID 20940329) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate
PubChem CID20940329
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1CC2CCCN2c2ccccc21
InChIInChI=1S/C21H23N3O3/c1-2-27-20(25)16-9-3-4-10-17(16)22-21(26)24-14-15-8-7-13-23(15)18-11-5-6-12-19(18)24/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,26)
InChIKeyHJZDXXLHIPFNOR-UHFFFAOYSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate?
The IUPAC name of ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate (CID 20940329) is ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate.
What is the SMILES notation for ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate?
The canonical SMILES for ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate is CCOC(=O)c1ccccc1NC(=O)N1CC2CCCN2c2ccccc21.
What is the InChIKey of ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate?
The InChIKey is HJZDXXLHIPFNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-27-20(25)16-9-3-4-10-17(16)22-21(26)24-14-15-8-7-13-23(15)18-11-5-6-12-19(18)24/h3-6,9-12,15H,2,7-8,13-14H2,1H3,(H,22,26).
What are the key properties of ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate?
ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carbonylamino)benzoate is sourced from PubChem (CID 20940329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).