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

C20H13N3O2 — CID 71741167

IUPAC7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESNc1cccc(C#Cc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1
InChIInChI=1S/C20H13N3O2/c21-15-4-1-3-13(11-15)6-7-14-8-9-17-16(12-14)22-19(20(24)25)18-5-2-10-23(17)18/h1-5,8-12H,21H2,(H,24,25)
InChIKeySSMSUUMCHPONLL-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.17
Rot. Bonds1

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

7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (PubChem CID 71741167) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.

Molecular Properties

Compound Name7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
PubChem CID71741167
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
SMILESNc1cccc(C#Cc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1
InChIInChI=1S/C20H13N3O2/c21-15-4-1-3-13(11-15)6-7-14-8-9-17-16(12-14)22-19(20(24)25)18-5-2-10-23(17)18/h1-5,8-12H,21H2,(H,24,25)
InChIKeySSMSUUMCHPONLL-UHFFFAOYSA-N
XLogP3.17
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
CID 71739431
4-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-3-carboxylic acid
CID 71741171
4-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-2-carboxylic acid
CID 71741169
4-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-9-carboxylic acid
CID 71741296
3-[4-(Indol-1-ylmethyl)phenyl]pyrazine-2-carboxylic acid
CID 126472903
Pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
CID 395794
1-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid hydrochloride
CID 132372855
6-(2-Fluoroanilino)pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
CID 68787963
6-[[4-(Trifluoromethyl)phenyl]methylamino]indolizine-5-carboxylic acid
CID 132216324
6-[(3-Fluorophenyl)methylamino]indolizine-5-carboxylic acid
CID 132216341
6-[[2-(1,1-Difluoroethyl)phenyl]methylamino]indolizine-5-carboxylic acid
CID 132216439
6-[(2,4-Difluoro-6-methylphenyl)methylamino]indolizine-5-carboxylic acid
CID 132216446

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The IUPAC name of 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid (CID 71741167) is 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid.
What is the SMILES notation for 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The canonical SMILES for 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is Nc1cccc(C#Cc2ccc3c(c2)nc(C(=O)O)c2cccn23)c1.
What is the InChIKey of 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
The InChIKey is SSMSUUMCHPONLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c21-15-4-1-3-13(11-15)6-7-14-8-9-17-16(12-14)22-19(20(24)25)18-5-2-10-23(17)18/h1-5,8-12H,21H2,(H,24,25).
What are the key properties of 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid?
7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-aminophenyl)ethynyl]pyrrolo[1,2-a]quinoxaline-4-carboxylic acid is sourced from PubChem (CID 71741167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).