nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C27H31FN4O2 — CID 3717245

IUPACnonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc12
InChIInChI=1S/C27H31FN4O2/c1-3-4-5-6-7-8-11-16-34-27(33)23-24-26(31-22-13-10-9-12-21(22)30-24)32(25(23)29)19-15-14-18(2)20(28)17-19/h9-10,12-15,17H,3-8,11,16,29H2,1-2H3
InChIKeyVCBCREMEBALMFZ-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.51
Rot. Bonds10

About nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 3717245) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Namenonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID3717245
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Namenonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc12
InChIInChI=1S/C27H31FN4O2/c1-3-4-5-6-7-8-11-16-34-27(33)23-24-26(31-22-13-10-9-12-21(22)30-24)32(25(23)29)19-15-14-18(2)20(28)17-19/h9-10,12-15,17H,3-8,11,16,29H2,1-2H3
InChIKeyVCBCREMEBALMFZ-UHFFFAOYSA-N
XLogP6.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.51
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

nonyl 2-amino-1-(3-chloro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3737777
octyl 2-amino-1-(4-fluorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3714120
octyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3436221
hexyl 2-amino-1-(4-propoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2041444
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
heptyl 2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 3437518
[(2R)-2-methylbutyl] 2-amino-1-(4-butoxycarbonylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 41084912
2-amino-1-(3-chloro-4-methylphenyl)-N-heptylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2038481

Frequently Asked Questions

What is the IUPAC name of nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 3717245) is nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCCCCCCCCOC(=O)c1c(N)n(-c2ccc(C)c(F)c2)c2nc3ccccc3nc12.
What is the InChIKey of nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is VCBCREMEBALMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-3-4-5-6-7-8-11-16-34-27(33)23-24-26(31-22-13-10-9-12-21(22)30-24)32(25(23)29)19-15-14-18(2)20(28)17-19/h9-10,12-15,17H,3-8,11,16,29H2,1-2H3.
What are the key properties of nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 462.57 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-amino-1-(3-fluoro-4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 3717245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).