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

C31H34N4O7S — CID 86628310

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

tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate (PubChem CID 86628310) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate
• PubChem CID: 86628310
• Molecular Formula: C31H34N4O7S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.21
• IUPAC Name: tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate
• SMILES: COc1cc(-c2cc3cc(CNCCc4ccccn4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O
• InChI: InChI=1S/C31H34N4O7S/c1-31(2,3)41-30(37)35-24-10-9-19(17-32-13-11-21-8-6-7-12-33-21)14-20(24)15-25(35)22-16-26(40-4)28(42-43(5,38)39)23-18-34-29(36)27(22)23/h6-10,12,14-16,32H,11,13,17-18H2,1-5H3,(H,34,36)
• InChIKey: IFMYDRGTXMIHBW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate (CID 86628310) is tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)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-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate is COc1cc(-c2cc3cc(CNCCc4ccccn4)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-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate?

The InChIKey is IFMYDRGTXMIHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-31(2,3)41-30(37)35-24-10-9-19(17-32-13-11-21-8-6-7-12-33-21)14-20(24)15-25(35)22-16-26(40-4)28(42-43(5,38)39)23-18-34-29(36)27(22)23/h6-10,12,14-16,32H,11,13,17-18H2,1-5H3,(H,34,36).

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

tert-butyl 2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)-5-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 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-[(2-pyridin-2-ylethylamino)methyl]indole-1-carboxylate is sourced from PubChem (CID 86628310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).