3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid

C18H11N5O2 — CID 700996

IUPAC3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
SMILESN#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-7-2-1-6-13(14)21-15)23(16(12)20)11-5-3-4-10(8-11)18(24)25/h1-8H,20H2,(H,24,25)
InChIKeyVFGICKXXOMHSPW-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.73
Rot. Bonds2

About 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid

3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid (PubChem CID 700996) has the molecular formula C18H11N5O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
PubChem CID700996
Molecular FormulaC18H11N5O2
Molecular Weight329.32 g/mol
Exact Mass329.09
IUPAC Name3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
SMILESN#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12
InChIInChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-7-2-1-6-13(14)21-15)23(16(12)20)11-5-3-4-10(8-11)18(24)25/h1-8H,20H2,(H,24,25)
InChIKeyVFGICKXXOMHSPW-UHFFFAOYSA-N
XLogP2.73
TPSA117.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The IUPAC name of 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid (CID 700996) is 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The canonical SMILES for 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid is N#Cc1c(N)n(-c2cccc(C(=O)O)c2)c2nc3ccccc3nc12.
What is the InChIKey of 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
The InChIKey is VFGICKXXOMHSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2/c19-9-12-15-17(22-14-7-2-1-6-13(14)21-15)23(16(12)20)11-5-3-4-10(8-11)18(24)25/h1-8H,20H2,(H,24,25).
What are the key properties of 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid?
3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid is sourced from PubChem (CID 700996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).