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

C22H23N3O2S2 — CID 99128960

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99128960) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

• Compound Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• PubChem CID: 99128960
• Molecular Formula: C22H23N3O2S2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.12
• IUPAC Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
• SMILES: O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)N1CCc2ccccc21
• InChI: InChI=1S/C22H23N3O2S2/c26-20-7-3-6-19-17-10-15(12-25(19)20)11-23(13-17)22(28)29-14-21(27)24-9-8-16-4-1-2-5-18(16)24/h1-7,15,17H,8-14H2/t15-,17-/m1/s1
• InChIKey: RRIHNRJBZZPTHP-NVXWUHKLSA-N
• XLogP: 2.87
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	2.87
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 [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99128960) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

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

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

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

The InChIKey is RRIHNRJBZZPTHP-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c26-20-7-3-6-19-17-10-15(12-25(19)20)11-23(13-17)22(28)29-14-21(27)24-9-8-16-4-1-2-5-18(16)24/h1-7,15,17H,8-14H2/t15-,17-/m1/s1.

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 425.58 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99128960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).