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

C25H16N4O2 — CID 71739433

IUPAC4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3n3cc(-c4cccnc4)cc23)c1
InChIInChI=1S/C25H16N4O2/c1-2-16-5-3-7-20(11-16)27-24-23-13-19(18-6-4-10-26-14-18)15-29(23)22-9-8-17(25(30)31)12-21(22)28-24/h1,3-15H,(H,27,28)(H,30,31)
InChIKeyJRZJKHGZLKJTKC-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.97
Rot. Bonds4

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

4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid (PubChem CID 71739433) has the molecular formula C25H16N4O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
PubChem CID71739433
Molecular FormulaC25H16N4O2
Molecular Weight404.43 g/mol
Exact Mass404.13
IUPAC Name4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3n3cc(-c4cccnc4)cc23)c1
InChIInChI=1S/C25H16N4O2/c1-2-16-5-3-7-20(11-16)27-24-23-13-19(18-6-4-10-26-14-18)15-29(23)22-9-8-17(25(30)31)12-21(22)28-24/h1,3-15H,(H,27,28)(H,30,31)
InChIKeyJRZJKHGZLKJTKC-UHFFFAOYSA-N
XLogP4.97
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-([1,2,4]Triazolo[4,3-a]quinoxalin-4-ylamino)benzoic acid
CID 16010728
4-(quinoxalin-2-ylamino)benzoic Acid
CID 3547215
5-(3-Ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942529
4-(3-Chloroanilino)pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 59587770
Dabigatran metabolite M324
CID 69624070
4-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11167180
4-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11316515
4-[4-(5,7-Dimethyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-quinoline-3-carboxylic acid
CID 11374350
1-(5-Carboxy-1h-benzo[d]-imidazol-2-ylmethyl)pyridinium chloride
CID 50907898

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid (CID 71739433) is 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid is C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3n3cc(-c4cccnc4)cc23)c1.
What is the InChIKey of 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The InChIKey is JRZJKHGZLKJTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2/c1-2-16-5-3-7-20(11-16)27-24-23-13-19(18-6-4-10-26-14-18)15-29(23)22-9-8-17(25(30)31)12-21(22)28-24/h1,3-15H,(H,27,28)(H,30,31).
What are the key properties of 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid has a molecular weight of 404.43 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 71739433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).