2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H23ClN6O2 — CID 6051635

About 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6051635) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6051635
• Molecular Formula: C27H23ClN6O2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.16
• IUPAC Name: 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2c(N)n(/N=C\c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1
• InChI: InChI=1S/C27H23ClN6O2/c1-36-20-11-9-17(10-12-20)13-14-30-27(35)23-24-26(33-22-8-3-2-7-21(22)32-24)34(25(23)29)31-16-18-5-4-6-19(28)15-18/h2-12,15-16H,13-14,29H2,1H3,(H,30,35)/b31-16-
• InChIKey: UKWYHPBMOQODKK-ACXHZZMFSA-N
• XLogP: 4.68
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6051635) is 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCNC(=O)c2c(N)n(/N=C\c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1.

What is the InChIKey of 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is UKWYHPBMOQODKK-ACXHZZMFSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-36-20-11-9-17(10-12-20)13-14-30-27(35)23-24-26(33-22-8-3-2-7-21(22)32-24)34(25(23)29)31-16-18-5-4-6-19(28)15-18/h2-12,15-16H,13-14,29H2,1H3,(H,30,35)/b31-16-.

What are the key properties of 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 498.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(Z)-(3-chlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6051635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).