[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C28H28N2O5S — CID 4608602

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 4608602) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 4608602
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)N2CCc3ccccc32)cc1
• InChI: InChI=1S/C28H28N2O5S/c1-20-10-12-23(13-11-20)36(33,34)30-17-15-21-6-2-4-8-24(21)26(30)18-28(32)35-19-27(31)29-16-14-22-7-3-5-9-25(22)29/h2-13,26H,14-19H2,1H3
• InChIKey: ACCZVULIISBZAV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 4608602) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)N2CCc3ccccc32)cc1.

What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is ACCZVULIISBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-20-10-12-23(13-11-20)36(33,34)30-17-15-21-6-2-4-8-24(21)26(30)18-28(32)35-19-27(31)29-16-14-22-7-3-5-9-25(22)29/h2-13,26H,14-19H2,1H3.

What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 504.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 4608602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).