[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C25H24N4O7S — CID 5124233

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 5124233) has the molecular formula C25H24N4O7S and a molecular weight of 524.56 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
• PubChem CID: 5124233
• Molecular Formula: C25H24N4O7S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.14
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
• SMILES: Cn1c(N)c(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(=O)n(C)c1=O
• InChI: InChI=1S/C25H24N4O7S/c1-27-23(26)22(24(32)28(2)25(27)33)20(30)15-36-21(31)12-9-16-7-10-18(11-8-16)37(34,35)29-14-13-17-5-3-4-6-19(17)29/h3-12H,13-15,26H2,1-2H3
• InChIKey: UBCWUQGLIIHSPS-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 150.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 5124233) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is Cn1c(N)c(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(=O)n(C)c1=O.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

The InChIKey is UBCWUQGLIIHSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O7S/c1-27-23(26)22(24(32)28(2)25(27)33)20(30)15-36-21(31)12-9-16-7-10-18(11-8-16)37(34,35)29-14-13-17-5-3-4-6-19(17)29/h3-12H,13-15,26H2,1-2H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 524.56 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).