tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

C34H36FN3O6S — CID 86628240

About tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate

tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 86628240) has the molecular formula C34H36FN3O6S and a molecular weight of 633.74 g/mol. Its IUPAC name is tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• PubChem CID: 86628240
• Molecular Formula: C34H36FN3O6S
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.23
• IUPAC Name: tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c3c2CNC3=O)cc1F
• InChI: InChI=1S/C34H36FN3O6S/c1-21-8-10-24(18-27(21)35)45(41,42)44-30-13-11-25(31-26(30)19-36-32(31)39)29-17-23-16-22(20-37-14-6-5-7-15-37)9-12-28(23)38(29)33(40)43-34(2,3)4/h8-13,16-18H,5-7,14-15,19-20H2,1-4H3,(H,36,39)
• InChIKey: FWQGEYAMAONPTH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 86628240) is tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is Cc1ccc(S(=O)(=O)Oc2ccc(-c3cc4cc(CN5CCCCC5)ccc4n3C(=O)OC(C)(C)C)c3c2CNC3=O)cc1F.

What is the InChIKey of tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The InChIKey is FWQGEYAMAONPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O6S/c1-21-8-10-24(18-27(21)35)45(41,42)44-30-13-11-25(31-26(30)19-36-32(31)39)29-17-23-16-22(20-37-14-6-5-7-15-37)9-12-28(23)38(29)33(40)43-34(2,3)4/h8-13,16-18H,5-7,14-15,19-20H2,1-4H3,(H,36,39).

What are the key properties of tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 633.74 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-(3-fluoro-4-methylphenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 86628240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).