7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid

C20H13N3O2 — CID 71739431

IUPAC7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESC#Cc1cccc(Nc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1
InChIInChI=1S/C20H13N3O2/c1-2-13-5-3-6-14(11-13)21-15-8-9-17-16(12-15)22-19(20(24)25)18-7-4-10-23(17)18/h1,3-12,21H,(H,24,25)
InChIKeyJZYVQOCSVJALHE-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.91
Rot. Bonds3

About 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid

7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (PubChem CID 71739431) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.

Molecular Properties

Compound Name7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
PubChem CID71739431
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESC#Cc1cccc(Nc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1
InChIInChI=1S/C20H13N3O2/c1-2-13-5-3-6-14(11-13)21-15-8-9-17-16(12-15)22-19(20(24)25)18-7-4-10-23(17)18/h1,3-12,21H,(H,24,25)
InChIKeyJZYVQOCSVJALHE-UHFFFAOYSA-N
XLogP3.91
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The IUPAC name of 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (CID 71739431) is 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.
What is the SMILES notation for 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The canonical SMILES for 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is C#Cc1cccc(Nc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1.
What is the InChIKey of 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The InChIKey is JZYVQOCSVJALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c1-2-13-5-3-6-14(11-13)21-15-8-9-17-16(12-15)22-19(20(24)25)18-7-4-10-23(17)18/h1,3-12,21H,(H,24,25).
What are the key properties of 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is sourced from PubChem (CID 71739431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).