2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

C29H29N3O5S2 — CID 91063474

About 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile

2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (PubChem CID 91063474) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
• PubChem CID: 91063474
• Molecular Formula: C29H29N3O5S2
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.15
• IUPAC Name: 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2c(C=CC(=O)N3C4CC5CCC4(CS3(=O)=O)C5(C)C)cc3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C29H29N3O5S2/c1-19-4-8-24(9-5-19)39(36,37)31-23(15-21-14-20(17-30)6-10-25(21)31)7-11-27(33)32-26-16-22-12-13-29(26,28(22,2)3)18-38(32,34)35/h4-11,14-15,22,26H,12-13,16,18H2,1-3H3
• InChIKey: VHDUGLNCMGYDHJ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?

The IUPAC name of 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile (CID 91063474) is 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile.

What is the SMILES notation for 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?

The canonical SMILES for 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(C=CC(=O)N3C4CC5CCC4(CS3(=O)=O)C5(C)C)cc3cc(C#N)ccc32)cc1.

What is the InChIKey of 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?

The InChIKey is VHDUGLNCMGYDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-19-4-8-24(9-5-19)39(36,37)31-23(15-21-14-20(17-30)6-10-25(21)31)7-11-27(33)32-26-16-22-12-13-29(26,28(22,2)3)18-38(32,34)35/h4-11,14-15,22,26H,12-13,16,18H2,1-3H3.

What are the key properties of 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile?

2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 563.70 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-oxoprop-1-enyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 91063474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).