1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C28H24N4O2S — CID 1374152

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1374152) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 1374152
• Molecular Formula: C28H24N4O2S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.16
• IUPAC Name: 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4c5ccccc5CCc5ccccc54)o3)cc2c1C
• InChI: InChI=1S/C28H24N4O2S/c1-17-18(2)29-23-14-13-21(15-22(17)23)27-30-31-28(34-27)35-16-26(33)32-24-9-5-3-7-19(24)11-12-20-8-4-6-10-25(20)32/h3-10,13-15,29H,11-12,16H2,1-2H3
• InChIKey: JOORJMHHXKQROB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 1374152) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1[nH]c2ccc(-c3nnc(SCC(=O)N4c5ccccc5CCc5ccccc54)o3)cc2c1C.

What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is JOORJMHHXKQROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c1-17-18(2)29-23-14-13-21(15-22(17)23)27-30-31-28(34-27)35-16-26(33)32-24-9-5-3-7-19(24)11-12-20-8-4-6-10-25(20)32/h3-10,13-15,29H,11-12,16H2,1-2H3.

What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 480.59 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,3-dimethyl-1H-indol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1374152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).