2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H19N7O3 — CID 6868643

IUPAC2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H19N7O3/c1-15-9-11-17(12-10-15)28-25(33)21-22-24(30-20-8-3-2-7-19(20)29-22)31(23(21)26)27-14-16-5-4-6-18(13-16)32(34)35/h2-14H,26H2,1H3,(H,28,33)/b27-14+
InChIKeyRFYKJKBEMDZNPK-MZJWZYIUSA-N
MW465.47 g/mol
LogP4.52
Rot. Bonds5

About 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6868643) has the molecular formula C25H19N7O3 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6868643
Molecular FormulaC25H19N7O3
Molecular Weight465.47 g/mol
Exact Mass465.15
IUPAC Name2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1
InChIInChI=1S/C25H19N7O3/c1-15-9-11-17(12-10-15)28-25(33)21-22-24(30-20-8-3-2-7-19(20)29-22)31(23(21)26)27-14-16-5-4-6-18(13-16)32(34)35/h2-14H,26H2,1H3,(H,28,33)/b27-14+
InChIKeyRFYKJKBEMDZNPK-MZJWZYIUSA-N
XLogP4.52
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6869620
2-amino-N-butyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880690
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-N-cyclohexyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868474
2-amino-1-[(E)-(3-nitrophenyl)methylideneamino]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868193
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881081
2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889289
2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649133
2-amino-N-(2,5-dimethylphenyl)-1-[(Z)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6036166
2-amino-1-[(4-methylphenyl)methylideneamino]-N-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3806719
2-amino-N-(3-methylbutyl)-1-[(4-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 4317659

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6868643) is 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1.
What is the InChIKey of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is RFYKJKBEMDZNPK-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H19N7O3/c1-15-9-11-17(12-10-15)28-25(33)21-22-24(30-20-8-3-2-7-19(20)29-22)31(23(21)26)27-14-16-5-4-6-18(13-16)32(34)35/h2-14H,26H2,1H3,(H,28,33)/b27-14+.
What are the key properties of 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6868643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).