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

C29H29N3O6S — CID 23764024

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23764024) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23764024
• Molecular Formula: C29H29N3O6S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.18
• IUPAC Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)N2CCc3ccccc32)cc1
• InChI: InChI=1S/C29H29N3O6S/c1-20(33)30-23-10-12-24(13-11-23)39(36,37)32-17-15-21-6-2-4-8-25(21)27(32)18-29(35)38-19-28(34)31-16-14-22-7-3-5-9-26(22)31/h2-13,27H,14-19H2,1H3,(H,30,33)
• InChIKey: UHDWIYDUCUBRBT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23764024) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)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-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(=O)Nc1ccc(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-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is UHDWIYDUCUBRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-20(33)30-23-10-12-24(13-11-23)39(36,37)32-17-15-21-6-2-4-8-25(21)27(32)18-29(35)38-19-28(34)31-16-14-22-7-3-5-9-26(22)31/h2-13,27H,14-19H2,1H3,(H,30,33).

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

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 547.63 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23764024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).