1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione

C27H36N4O4S — CID 118284597

About 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione

1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione (PubChem CID 118284597) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione
• PubChem CID: 118284597
• Molecular Formula: C27H36N4O4S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.25
• IUPAC Name: 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione
• SMILES: CC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(N3CCN(C(=O)CN4C(=O)C=CC4=O)CC3)c(O)ccc12
• InChI: InChI=1S/C27H36N4O4S/c1-26(2,3)15-18-17-7-8-19(32)24(23(17)28-25(18)36-27(4,5)6)30-13-11-29(12-14-30)22(35)16-31-20(33)9-10-21(31)34/h7-10,28,32H,11-16H2,1-6H3
• InChIKey: SSRBEHXCSKXLKE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione (CID 118284597) is 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione is CC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(N3CCN(C(=O)CN4C(=O)C=CC4=O)CC3)c(O)ccc12.

What is the InChIKey of 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione?

The InChIKey is SSRBEHXCSKXLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-26(2,3)15-18-17-7-8-19(32)24(23(17)28-25(18)36-27(4,5)6)30-13-11-29(12-14-30)22(35)16-31-20(33)9-10-21(31)34/h7-10,28,32H,11-16H2,1-6H3.

What are the key properties of 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione?

1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione has a molecular weight of 512.68 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]piperazin-1-yl]-2-oxoethyl]pyrrole-2,5-dione is sourced from PubChem (CID 118284597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).