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

C47H44N6O6 — CID 157209470

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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 157209470) has the molecular formula C47H44N6O6 and a molecular weight of 788.91 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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: 157209470
• Molecular Formula: C47H44N6O6
• Molecular Weight: 788.91 g/mol
• Exact Mass: 788.33
• IUPAC Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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]c2ccccc12.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc2c3c(c1)CCN3CCC2
• InChI: InChI=1S/C23H19N3O2.C14H15NO3.C10H10N2O/c27-22-19(15-10-13-4-3-8-26-9-7-14(11-15)21(13)26)20(23(28)25-22)17-12-24-18-6-2-1-5-16(17)18;1-18-14(17)13(16)11-7-9-3-2-5-15-6-4-10(8-11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-2,5-6,10-12,24H,3-4,7-9H2,(H,25,27,28);7-8H,2-6H2,1H3;1-4,6,12H,5H2,(H2,11,13)
• InChIKey: ARSNXPGCYIMSEV-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 170.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	5.59
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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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 157209470) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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]c2ccccc12.O=C1NC(=O)C(c2c[nH]c3ccccc23)=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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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 ARSNXPGCYIMSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2.C14H15NO3.C10H10N2O/c27-22-19(15-10-13-4-3-8-26-9-7-14(11-15)21(13)26)20(23(28)25-22)17-12-24-18-6-2-1-5-16(17)18;1-18-14(17)13(16)11-7-9-3-2-5-15-6-4-10(8-11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-2,5-6,10-12,24H,3-4,7-9H2,(H,25,27,28);7-8H,2-6H2,1H3;1-4,6,12H,5H2,(H2,11,13).

What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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 788.91 g/mol, XLogP of 5.59, 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-(1H-indol-3-yl)pyrrole-2,5-dione;2-(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 157209470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).