[(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

C28H27N3O2S2 — CID 99936185

About [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99936185) has the molecular formula C28H27N3O2S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 99936185
• Molecular Formula: C28H27N3O2S2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.15
• IUPAC Name: [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C([C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1)N1CCc2ccccc21
• InChI: InChI=1S/C28H27N3O2S2/c32-25-12-6-11-24-22-15-19(17-31(24)25)16-29(18-22)28(34)35-26(21-8-2-1-3-9-21)27(33)30-14-13-20-7-4-5-10-23(20)30/h1-12,19,22,26H,13-18H2/t19-,22-,26+/m0/s1
• InChIKey: UEDZRHBUSKPHCQ-NDIWIEOSSA-N
• XLogP: 4.62
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99936185) is [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C([C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccccc1)N1CCc2ccccc21.

What is the InChIKey of [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is UEDZRHBUSKPHCQ-NDIWIEOSSA-N. The full InChI is InChI=1S/C28H27N3O2S2/c32-25-12-6-11-24-22-15-19(17-31(24)25)16-29(18-22)28(34)35-26(21-8-2-1-3-9-21)27(33)30-14-13-20-7-4-5-10-23(20)30/h1-12,19,22,26H,13-18H2/t19-,22-,26+/m0/s1.

What are the key properties of [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 501.68 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(2,3-dihydroindol-1-yl)-2-oxo-1-phenylethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99936185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).