2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H24N6O4 — CID 1423583

IUPAC2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C23H24N6O4/c1-13(2)10-11-25-23(30)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)17-12-14(29(31)32)8-9-18(17)33-3/h4-9,12-13H,10-11,24H2,1-3H3,(H,25,30)
InChIKeyLBLYJMIYTVSABC-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.85
Rot. Bonds7

About 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1423583) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID1423583
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
InChIInChI=1S/C23H24N6O4/c1-13(2)10-11-25-23(30)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)17-12-14(29(31)32)8-9-18(17)33-3/h4-9,12-13H,10-11,24H2,1-3H3,(H,25,30)
InChIKeyLBLYJMIYTVSABC-UHFFFAOYSA-N
XLogP3.85
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1423583) is 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21.
What is the InChIKey of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is LBLYJMIYTVSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-13(2)10-11-25-23(30)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)17-12-14(29(31)32)8-9-18(17)33-3/h4-9,12-13H,10-11,24H2,1-3H3,(H,25,30).
What are the key properties of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1423583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).