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

C49H44N6O6 — CID 158514459

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

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 158514459) has the molecular formula C49H44N6O6 and a molecular weight of 812.93 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

• Compound Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate
• PubChem CID: 158514459
• Molecular Formula: C49H44N6O6
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.33
• IUPAC Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)CCc1cn2c3c(cccc13)CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Cc1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C24H19N3O2.C14H16N2O.C11H9NO3/c28-23-18(11-15-13-27-10-4-6-14-5-3-8-16(15)22(14)27)21(24(29)26-23)19-12-25-20-9-2-1-7-17(19)20;15-13(17)7-6-11-9-16-8-2-4-10-3-1-5-12(11)14(10)16;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h1-3,5,7-9,12-13,25H,4,6,10-11H2,(H,26,28,29);1,3,5,9H,2,4,6-8H2,(H2,15,17);2-6,12H,1H3
• InChIKey: HLLOHFMOQLFZAC-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 174.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate?

The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 158514459) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate.

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

The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)CCc1cn2c3c(cccc13)CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Cc1cn2c3c(cccc13)CCC2.

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

The InChIKey is HLLOHFMOQLFZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2.C14H16N2O.C11H9NO3/c28-23-18(11-15-13-27-10-4-6-14-5-3-8-16(15)22(14)27)21(24(29)26-23)19-12-25-20-9-2-1-7-17(19)20;15-13(17)7-6-11-9-16-8-2-4-10-3-1-5-12(11)14(10)16;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h1-3,5,7-9,12-13,25H,4,6,10-11H2,(H,26,28,29);1,3,5,9H,2,4,6-8H2,(H2,15,17);2-6,12H,1H3.

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

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 812.93 g/mol, XLogP of 7.25, 8 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-2,4,6,8(12)-tetraen-3-ylmethyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 158514459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).