[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

C24H24N4O7S — CID 23792165

About [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (PubChem CID 23792165) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• PubChem CID: 23792165
• Molecular Formula: C24H24N4O7S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.14
• IUPAC Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
• SMILES: CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1
• InChI: InChI=1S/C24H24N4O7S/c1-15-11-16-7-4-5-10-19(16)28(15)36(33,34)18-9-6-8-17(12-18)23(31)35-14-21(29)25-20-13-22(30)27(3)24(32)26(20)2/h4-10,12-13,15H,11,14H2,1-3H3,(H,25,29)
• InChIKey: JVJAKLLOHIOFSN-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 136.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate (CID 23792165) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate.

What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1.

What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

The InChIKey is JVJAKLLOHIOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-15-11-16-7-4-5-10-19(16)28(15)36(33,34)18-9-6-8-17(12-18)23(31)35-14-21(29)25-20-13-22(30)27(3)24(32)26(20)2/h4-10,12-13,15H,11,14H2,1-3H3,(H,25,29).

What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate?

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate has a molecular weight of 512.54 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate is sourced from PubChem (CID 23792165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).