octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate

C25H28N4O2 — CID 3436221

IUPACoctyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N4O2/c1-2-3-4-5-6-12-17-31-25(30)21-22-24(28-20-16-11-10-15-19(20)27-22)29(23(21)26)18-13-8-7-9-14-18/h7-11,13-16H,2-6,12,17,26H2,1H3
InChIKeyXOSCLTFUTUCSTL-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.67
Rot. Bonds9

About octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate

octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3436221) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameoctyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3436221
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Nameoctyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C25H28N4O2/c1-2-3-4-5-6-12-17-31-25(30)21-22-24(28-20-16-11-10-15-19(20)27-22)29(23(21)26)18-13-8-7-9-14-18/h7-11,13-16H,2-6,12,17,26H2,1H3
InChIKeyXOSCLTFUTUCSTL-UHFFFAOYSA-N
XLogP5.67
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3717245
nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777
octyl 2-amino-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3798847
hexyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3721919
heptyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4294624
propyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2005816
pentyl 2-amino-1-butylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2384054
pentyl 2-amino-1-[(1S)-1-phenylethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2340634
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
propyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2021301

Frequently Asked Questions

What is the IUPAC name of octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3436221) is octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCCOC(=O)c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is XOSCLTFUTUCSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-3-4-5-6-12-17-31-25(30)21-22-24(28-20-16-11-10-15-19(20)27-22)29(23(21)26)18-13-8-7-9-14-18/h7-11,13-16H,2-6,12,17,26H2,1H3.
What are the key properties of octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate?
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3436221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).