1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one

C23H19N3OS — CID 151508266

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one (PubChem CID 151508266) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
• PubChem CID: 151508266
• Molecular Formula: C23H19N3OS
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.12
• IUPAC Name: 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
• SMILES: O=C1CC(c2c[nH]c3ccccc23)C(=S)N1c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C23H19N3OS/c27-21-11-17(18-12-24-19-9-2-1-7-15(18)19)23(28)26(21)20-13-25-10-4-6-14-5-3-8-16(20)22(14)25/h1-3,5,7-9,12-13,17,24H,4,6,10-11H2
• InChIKey: PRWUPZCZQYAFGM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 41.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?

The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one (CID 151508266) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one.

What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?

The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one is O=C1CC(c2c[nH]c3ccccc23)C(=S)N1c1cn2c3c(cccc13)CCC2.

What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?

The InChIKey is PRWUPZCZQYAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c27-21-11-17(18-12-24-19-9-2-1-7-15(18)19)23(28)26(21)20-13-25-10-4-6-14-5-3-8-16(20)22(14)25/h1-3,5,7-9,12-13,17,24H,4,6,10-11H2.

What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one?

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one has a molecular weight of 385.49 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one is sourced from PubChem (CID 151508266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).