[7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride

C26H32ClN3O7S — CID 87471487

About [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride

[7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride (PubChem CID 87471487) has the molecular formula C26H32ClN3O7S and a molecular weight of 566.08 g/mol. Its IUPAC name is [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
• PubChem CID: 87471487
• Molecular Formula: C26H32ClN3O7S
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.16
• IUPAC Name: [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride
• SMILES: COc1cc(-c2cc3cc(CN4CCC(OC)(OC)CC4)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O.Cl
• InChI: InChI=1S/C26H31N3O7S.ClH/c1-33-22-13-18(23-19(14-27-25(23)30)24(22)36-37(4,31)32)21-12-17-11-16(5-6-20(17)28-21)15-29-9-7-26(34-2,35-3)8-10-29;/h5-6,11-13,28H,7-10,14-15H2,1-4H3,(H,27,30);1H
• InChIKey: OXNPNILFNCSYSM-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The IUPAC name of [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride (CID 87471487) is [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride.

What is the SMILES notation for [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The canonical SMILES for [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride is COc1cc(-c2cc3cc(CN4CCC(OC)(OC)CC4)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O.Cl.

What is the InChIKey of [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

The InChIKey is OXNPNILFNCSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S.ClH/c1-33-22-13-18(23-19(14-27-25(23)30)24(22)36-37(4,31)32)21-12-17-11-16(5-6-20(17)28-21)15-29-9-7-26(34-2,35-3)8-10-29;/h5-6,11-13,28H,7-10,14-15H2,1-4H3,(H,27,30);1H.

What are the key properties of [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride?

[7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride has a molecular weight of 566.08 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[5-[(4,4-dimethoxypiperidin-1-yl)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;hydrochloride is sourced from PubChem (CID 87471487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).