methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate

C35H29N5O5 — CID 102293324

About methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate

methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate (PubChem CID 102293324) has the molecular formula C35H29N5O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate
• PubChem CID: 102293324
• Molecular Formula: C35H29N5O5
• Molecular Weight: 599.65 g/mol
• Exact Mass: 599.22
• IUPAC Name: methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccc([N+](=O)[O-])o4)c4cc5ccccc5n4c13)n2C1CCCCCC1
• InChI: InChI=1S/C35H29N5O5/c1-44-35(41)22-15-16-28-26(19-22)37-34(38(28)23-10-4-2-3-5-11-23)24-12-8-13-25-33(24)39-27-14-7-6-9-21(27)20-29(39)32(36-25)30-17-18-31(45-30)40(42)43/h6-9,12-20,23H,2-5,10-11H2,1H3
• InChIKey: KUORCYNRFQDTNZ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 117.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.65
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate (CID 102293324) is methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(-c4ccc([N+](=O)[O-])o4)c4cc5ccccc5n4c13)n2C1CCCCCC1.

What is the InChIKey of methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate?

The InChIKey is KUORCYNRFQDTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O5/c1-44-35(41)22-15-16-28-26(19-22)37-34(38(28)23-10-4-2-3-5-11-23)24-12-8-13-25-33(24)39-27-14-7-6-9-21(27)20-29(39)32(36-25)30-17-18-31(45-30)40(42)43/h6-9,12-20,23H,2-5,10-11H2,1H3.

What are the key properties of methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate?

methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate has a molecular weight of 599.65 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-cycloheptyl-2-[6-(5-nitrofuran-2-yl)indolo[1,2-a]quinoxalin-1-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 102293324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).