3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate

C47H42Br2N6O6 — CID 158557795

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate

3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate (PubChem CID 158557795) has the molecular formula C47H42Br2N6O6 and a molecular weight of 946.70 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate
• PubChem CID: 158557795
• Molecular Formula: C47H42Br2N6O6
• Molecular Weight: 946.70 g/mol
• Exact Mass: 944.15
• IUPAC Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1cc2c3c(c1)CCN3CCC2.NC(=O)Cc1c[nH]c2ccc(Br)cc12.O=C1NC(=O)C(c2c[nH]c3ccc(Br)cc23)=C1c1cc2c3c(c1)CCN3CCC2
• InChI: InChI=1S/C23H18BrN3O2.C14H15NO3.C10H9BrN2O/c24-15-3-4-18-16(10-15)17(11-25-18)20-19(22(28)26-23(20)29)14-8-12-2-1-6-27-7-5-13(9-14)21(12)27;1-18-14(17)13(16)11-7-9-3-2-5-15-6-4-10(8-11)12(9)15;11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h3-4,8-11,25H,1-2,5-7H2,(H,26,28,29);7-8H,2-6H2,1H3;1-2,4-5,13H,3H2,(H2,12,14)
• InChIKey: HQMSEFMBFNMFDX-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 170.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate?

The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate (CID 158557795) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate.

What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate?

The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate is COC(=O)C(=O)c1cc2c3c(c1)CCN3CCC2.NC(=O)Cc1c[nH]c2ccc(Br)cc12.O=C1NC(=O)C(c2c[nH]c3ccc(Br)cc23)=C1c1cc2c3c(c1)CCN3CCC2.

What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate?

The InChIKey is HQMSEFMBFNMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2.C14H15NO3.C10H9BrN2O/c24-15-3-4-18-16(10-15)17(11-25-18)20-19(22(28)26-23(20)29)14-8-12-2-1-6-27-7-5-13(9-14)21(12)27;1-18-14(17)13(16)11-7-9-3-2-5-15-6-4-10(8-11)12(9)15;11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h3-4,8-11,25H,1-2,5-7H2,(H,26,28,29);7-8H,2-6H2,1H3;1-2,4-5,13H,3H2,(H2,12,14).

What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate?

3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate has a molecular weight of 946.70 g/mol, XLogP of 7.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(5-bromo-1H-indol-3-yl)pyrrole-2,5-dione;2-(5-bromo-1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-oxoacetate is sourced from PubChem (CID 158557795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).