2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H19FN6O2 — CID 6880835

About 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880835) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6880835
• Molecular Formula: C25H19FN6O2
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.16
• IUPAC Name: 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1
• InChI: InChI=1S/C25H19FN6O2/c26-17-10-8-15(9-11-17)13-28-25(34)21-22-24(31-20-7-2-1-6-19(20)30-22)32(23(21)27)29-14-16-4-3-5-18(33)12-16/h1-12,14,33H,13,27H2,(H,28,34)/b29-14+
• InChIKey: TVYPCVCIGVREMO-IPPBACCNSA-N
• XLogP: 3.82
• TPSA: 118.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880835) is 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1.

What is the InChIKey of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is TVYPCVCIGVREMO-IPPBACCNSA-N. The full InChI is InChI=1S/C25H19FN6O2/c26-17-10-8-15(9-11-17)13-28-25(34)21-22-24(31-20-7-2-1-6-19(20)30-22)32(23(21)27)29-14-16-4-3-5-18(33)12-16/h1-12,14,33H,13,27H2,(H,28,34)/b29-14+.

What are the key properties of 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(4-fluorophenyl)methyl]-1-[(E)-(3-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).