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

C27H22Cl2N6O2 — CID 6880693

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

2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6880693) has the molecular formula C27H22Cl2N6O2 and a molecular weight of 533.42 g/mol. Its IUPAC name is 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6880693
• Molecular Formula: C27H22Cl2N6O2
• Molecular Weight: 533.42 g/mol
• Exact Mass: 532.12
• IUPAC Name: 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1
• InChI: InChI=1S/C27H22Cl2N6O2/c1-37-18-9-6-16(7-10-18)12-13-31-27(36)23-24-26(34-22-5-3-2-4-21(22)33-24)35(25(23)30)32-15-17-8-11-19(28)20(29)14-17/h2-11,14-15H,12-13,30H2,1H3,(H,31,36)/b32-15+
• InChIKey: YGKMSVMZXKHFLT-VWJSQJICSA-N
• XLogP: 5.34
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	5.34
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-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6880693) is 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

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

The canonical SMILES for 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccc(Cl)c(Cl)c3)c3nc4ccccc4nc23)cc1.

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

The InChIKey is YGKMSVMZXKHFLT-VWJSQJICSA-N. The full InChI is InChI=1S/C27H22Cl2N6O2/c1-37-18-9-6-16(7-10-18)12-13-31-27(36)23-24-26(34-22-5-3-2-4-21(22)33-24)35(25(23)30)32-15-17-8-11-19(28)20(29)14-17/h2-11,14-15H,12-13,30H2,1H3,(H,31,36)/b32-15+.

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

2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 533.42 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(E)-(3,4-dichlorophenyl)methylideneamino]-N-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6880693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).