2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H19BrN6O — CID 6880839

IUPAC2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1
InChIInChI=1S/C25H19BrN6O/c26-18-10-6-9-17(13-18)15-29-32-23(27)21(25(33)28-14-16-7-2-1-3-8-16)22-24(32)31-20-12-5-4-11-19(20)30-22/h1-13,15H,14,27H2,(H,28,33)/b29-15+
InChIKeyRCWNIMDWSSLTNY-WKULSOCRSA-N
MW499.37 g/mol
LogP4.74
Rot. Bonds5

About 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880839) has the molecular formula C25H19BrN6O and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
PubChem CID6880839
Molecular FormulaC25H19BrN6O
Molecular Weight499.37 g/mol
Exact Mass498.08
IUPAC Name2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1
InChIInChI=1S/C25H19BrN6O/c26-18-10-6-9-17(13-18)15-29-32-23(27)21(25(33)28-14-16-7-2-1-3-8-16)22-24(32)31-20-12-5-4-11-19(20)30-22/h1-13,15H,14,27H2,(H,28,33)/b29-15+
InChIKeyRCWNIMDWSSLTNY-WKULSOCRSA-N
XLogP4.74
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide with MolForge

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Related Compounds

2-amino-N-benzyl-1-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841966
2-amino-N-benzyl-1-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 136841980
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6880835
methyl 4-[(E)-[2-amino-3-(benzylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
CID 6880684
2-amino-N-[(4-methoxyphenyl)methyl]-1-[(E)-(3-nitrophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881081
2-amino-1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649117
2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-pyridin-3-ylmethylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881205
2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 2043509
2-amino-1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(2-phenylethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649116
2-amino-1-[(E)-benzylideneamino]-N-phenylpyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888349
2-amino-1-[(3-hydroxyphenyl)methylideneamino]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1389123
2-amino-1-[(E)-(3-methoxyphenyl)methylideneamino]-N-(2-methylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6881071

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The IUPAC name of 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880839) is 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.
What is the SMILES notation for 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The canonical SMILES for 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1.
What is the InChIKey of 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
The InChIKey is RCWNIMDWSSLTNY-WKULSOCRSA-N. The full InChI is InChI=1S/C25H19BrN6O/c26-18-10-6-9-17(13-18)15-29-32-23(27)21(25(33)28-14-16-7-2-1-3-8-16)22-24(32)31-20-12-5-4-11-19(20)30-22/h1-13,15H,14,27H2,(H,28,33)/b29-15+.
What are the key properties of 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?
2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 499.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-1-[(E)-(3-bromophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).