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

C33H33Cl2N3O6S — CID 86628252

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

tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (PubChem CID 86628252) has the molecular formula C33H33Cl2N3O6S and a molecular weight of 670.62 g/mol. Its IUPAC name is tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• PubChem CID: 86628252
• Molecular Formula: C33H33Cl2N3O6S
• Molecular Weight: 670.62 g/mol
• Exact Mass: 669.15
• IUPAC Name: tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)c3cccc(Cl)c3Cl)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21
• InChI: InChI=1S/C33H33Cl2N3O6S/c1-33(2,3)43-32(40)38-25-12-10-20(19-37-14-5-4-6-15-37)16-21(25)17-26(38)22-11-13-27(23-18-36-31(39)29(22)23)44-45(41,42)28-9-7-8-24(34)30(28)35/h7-13,16-17H,4-6,14-15,18-19H2,1-3H3,(H,36,39)
• InChIKey: XQMUNMNDSKWFSG-UHFFFAOYSA-N
• XLogP: 7.40
• 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	670.62
LogP ≤ 5	7.40
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-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate (CID 86628252) is tert-butyl 2-[7-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2ccc(OS(=O)(=O)c3cccc(Cl)c3Cl)c3c2C(=O)NC3)cc2cc(CN3CCCCC3)ccc21.

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

The InChIKey is XQMUNMNDSKWFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O6S/c1-33(2,3)43-32(40)38-25-12-10-20(19-37-14-5-4-6-15-37)16-21(25)17-26(38)22-11-13-27(23-18-36-31(39)29(22)23)44-45(41,42)28-9-7-8-24(34)30(28)35/h7-13,16-17H,4-6,14-15,18-19H2,1-3H3,(H,36,39).

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

tert-butyl 2-[7-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate has a molecular weight of 670.62 g/mol, XLogP of 7.40, 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-(2,3-dichlorophenyl)sulfonyloxy-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate is sourced from PubChem (CID 86628252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).