2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H23N7O3 — CID 2043509

About 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2043509) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2043509
• Molecular Formula: C27H23N7O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.19
• IUPAC Name: 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1N=Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H23N7O3/c28-25-23(27(35)29-15-7-11-18-8-2-1-3-9-18)24-26(32-22-14-5-4-13-21(22)31-24)33(25)30-17-19-10-6-12-20(16-19)34(36)37/h1-6,8-10,12-14,16-17H,7,11,15,28H2,(H,29,35)
• InChIKey: HSUVMFRAYZHWBR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 141.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2043509) is 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1N=Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is HSUVMFRAYZHWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c28-25-23(27(35)29-15-7-11-18-8-2-1-3-9-18)24-26(32-22-14-5-4-13-21(22)31-24)33(25)30-17-19-10-6-12-20(16-19)34(36)37/h1-6,8-10,12-14,16-17H,7,11,15,28H2,(H,29,35).

What are the key properties of 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3-nitrophenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2043509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).