3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate

C49H40N6O8 — CID 160531346

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 160531346) has the molecular formula C49H40N6O8 and a molecular weight of 840.89 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate
• PubChem CID: 160531346
• Molecular Formula: C49H40N6O8
• Molecular Weight: 840.89 g/mol
• Exact Mass: 840.29
• IUPAC Name: 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate
• SMILES: COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)CC(=O)c1cn2c3c(cccc13)CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1C(=O)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C24H17N3O3.C14H14N2O2.C11H9NO3/c28-22(17-12-27-10-4-6-13-5-3-8-15(17)21(13)27)20-19(23(29)26-24(20)30)16-11-25-18-9-2-1-7-14(16)18;15-13(18)7-12(17)11-8-16-6-2-4-9-3-1-5-10(11)14(9)16;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h1-3,5,7-9,11-12,25H,4,6,10H2,(H,26,29,30);1,3,5,8H,2,4,6-7H2,(H2,15,18);2-6,12H,1H3
• InChIKey: QVOSOMIIMLWNDV-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 208.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.89
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 160531346) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2ccccc12.NC(=O)CC(=O)c1cn2c3c(cccc13)CCC2.O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1C(=O)c1cn2c3c(cccc13)CCC2.

What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate?

The InChIKey is QVOSOMIIMLWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3.C14H14N2O2.C11H9NO3/c28-22(17-12-27-10-4-6-13-5-3-8-15(17)21(13)27)20-19(23(29)26-24(20)30)16-11-25-18-9-2-1-7-14(16)18;15-13(18)7-12(17)11-8-16-6-2-4-9-3-1-5-10(11)14(9)16;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h1-3,5,7-9,11-12,25H,4,6,10H2,(H,26,29,30);1,3,5,8H,2,4,6-7H2,(H2,15,18);2-6,12H,1H3.

What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate?

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 840.89 g/mol, XLogP of 6.53, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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)-tetraene-3-carbonyl)-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)-3-oxopropanamide;methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 160531346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).