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

C26H21N7O3 — CID 6869620

IUPAC2-amino-N-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C26H21N7O3/c1-15-10-11-18(12-16(15)2)29-26(34)22-23-25(31-21-9-4-3-8-20(21)30-23)32(24(22)27)28-14-17-6-5-7-19(13-17)33(35)36/h3-14H,27H2,1-2H3,(H,29,34)/b28-14+
InChIKeySTPVCVWOOXOXLG-CCVNUDIWSA-N
MW479.50 g/mol
LogP4.83
Rot. Bonds5

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

2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6869620) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6869620
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name2-amino-N-(3,4-dimethylphenyl)-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)cc1C
InChIInChI=1S/C26H21N7O3/c1-15-10-11-18(12-16(15)2)29-26(34)22-23-25(31-21-9-4-3-8-20(21)30-23)32(24(22)27)28-14-17-6-5-7-19(13-17)33(35)36/h3-14H,27H2,1-2H3,(H,29,34)/b28-14+
InChIKeySTPVCVWOOXOXLG-CCVNUDIWSA-N
XLogP4.83
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.83
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-(4-methylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868643
2-amino-N-butyl-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880690
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-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881081
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649133
2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6889289
2-amino-N-(2,5-dimethylphenyl)-1-[(Z)-(2-methylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6036166
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-N-cyclopentyl-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6868636

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6869620) is 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-(3,4-dimethylphenyl)-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)cc1C.
What is the InChIKey of 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is STPVCVWOOXOXLG-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-15-10-11-18(12-16(15)2)29-26(34)22-23-25(31-21-9-4-3-8-20(21)30-23)32(24(22)27)28-14-17-6-5-7-19(13-17)33(35)36/h3-14H,27H2,1-2H3,(H,29,34)/b28-14+.
What are the key properties of 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-dimethylphenyl)-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6869620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).