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

C48H41N5O6 — CID 158668499

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

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (PubChem CID 158668499) has the molecular formula C48H41N5O6 and a molecular weight of 783.89 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
• PubChem CID: 158668499
• Molecular Formula: C48H41N5O6
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.31
• IUPAC Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C24H18N2O2.C14H13NO3.C10H10N2O/c27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1-4,6,12H,5H2,(H2,11,13)
• InChIKey: IDQRPEYDTVAAQG-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 162.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate (CID 158668499) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate.

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

The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is COC(=O)C(=O)c1cn2c3c(cccc13)CCC2.NC(=O)Cc1c[nH]c2ccccc12.O=C1CC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2ccccc12.

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

The InChIKey is IDQRPEYDTVAAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2.C14H13NO3.C10H10N2O/c27-20-11-21(28)23(22(20)17-12-25-19-9-2-1-7-15(17)19)18-13-26-10-4-6-14-5-3-8-16(18)24(14)26;1-18-14(17)13(16)11-8-15-7-3-5-9-4-2-6-10(11)12(9)15;11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-3,5,7-9,12-13,25H,4,6,10-11H2;2,4,6,8H,3,5,7H2,1H3;1-4,6,12H,5H2,(H2,11,13).

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

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate has a molecular weight of 783.89 g/mol, XLogP of 7.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopent-4-ene-1,3-dione;2-(1H-indol-3-yl)acetamide;methyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetate is sourced from PubChem (CID 158668499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).