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

C27H31N3O7S — CID 86628300

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

tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (PubChem CID 86628300) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
• PubChem CID: 86628300
• Molecular Formula: C27H31N3O7S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.19
• IUPAC Name: tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate
• SMILES: COc1cc(-c2cc3cc(CNC4CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O
• InChI: InChI=1S/C27H31N3O7S/c1-27(2,3)36-26(32)30-20-9-6-15(13-28-17-7-8-17)10-16(20)11-21(30)18-12-22(35-4)24(37-38(5,33)34)19-14-29-25(31)23(18)19/h6,9-12,17,28H,7-8,13-14H2,1-5H3,(H,29,31)
• InChIKey: OVELTJVSMMNHKT-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate (CID 86628300) is tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is COc1cc(-c2cc3cc(CNC4CC4)ccc3n2C(=O)OC(C)(C)C)c2c(c1OS(C)(=O)=O)CNC2=O.

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

The InChIKey is OVELTJVSMMNHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-27(2,3)36-26(32)30-20-9-6-15(13-28-17-7-8-17)10-16(20)11-21(30)18-12-22(35-4)24(37-38(5,33)34)19-14-29-25(31)23(18)19/h6,9-12,17,28H,7-8,13-14H2,1-5H3,(H,29,31).

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

tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(cyclopropylamino)methyl]-2-(6-methoxy-7-methylsulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl)indole-1-carboxylate is sourced from PubChem (CID 86628300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).