tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate

C29H36N4O7S — CID 87487382

About tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate

tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate (PubChem CID 87487382) has the molecular formula C29H36N4O7S and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate
• PubChem CID: 87487382
• Molecular Formula: C29H36N4O7S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.23
• IUPAC Name: tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate
• SMILES: COc1cc(-c2cc3cc(CN4CCN(C)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O
• InChI: InChI=1S/C29H36N4O7S/c1-29(2,3)39-28(35)33-22-8-7-18(17-32-11-9-31(4)10-12-32)13-19(22)14-23(33)20-15-24(38-5)26(40-41(6,36)37)21-16-30-27(34)25(20)21/h7-8,13-15H,9-12,16-17H2,1-6H3,(H,30,34)
• InChIKey: NXFLXNFWNLSEMN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate (CID 87487382) is tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate is COc1cc(-c2cc3cc(CN4CCN(C)CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O.

What is the InChIKey of tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate?

The InChIKey is NXFLXNFWNLSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S/c1-29(2,3)39-28(35)33-22-8-7-18(17-32-11-9-31(4)10-12-32)13-19(22)14-23(33)20-15-24(38-5)26(40-41(6,36)37)21-16-30-27(34)25(20)21/h7-8,13-15H,9-12,16-17H2,1-6H3,(H,30,34).

What are the key properties of tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate?

tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]indole-1-carboxylate is sourced from PubChem (CID 87487382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).