[13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate

C28H27N3O6S — CID 68613690

About [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate

[13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate (PubChem CID 68613690) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
• PubChem CID: 68613690
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
• SMILES: CS(=O)(=O)Cc1noc(C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(OC(=O)O)cc4n3C2)n1
• InChI: InChI=1S/C28H27N3O6S/c1-38(34,35)16-24-29-27(37-30-24)19-13-18-9-5-6-10-21(18)26-25(17-7-3-2-4-8-17)22-12-11-20(36-28(32)33)14-23(22)31(26)15-19/h5-6,9-14,17H,2-4,7-8,15-16H2,1H3,(H,32,33)
• InChIKey: BUXJHSVJPXMXLX-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 124.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The IUPAC name of [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate (CID 68613690) is [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate.

What is the SMILES notation for [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The canonical SMILES for [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate is CS(=O)(=O)Cc1noc(C2=Cc3ccccc3-c3c(C4CCCCC4)c4ccc(OC(=O)O)cc4n3C2)n1.

What is the InChIKey of [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

The InChIKey is BUXJHSVJPXMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-38(34,35)16-24-29-27(37-30-24)19-13-18-9-5-6-10-21(18)26-25(17-7-3-2-4-8-17)22-12-11-20(36-28(32)33)14-23(22)31(26)15-19/h5-6,9-14,17H,2-4,7-8,15-16H2,1H3,(H,32,33).

What are the key properties of [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate?

[13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate has a molecular weight of 533.61 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [13-cyclohexyl-6-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate is sourced from PubChem (CID 68613690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).