[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

C23H22N4O8S — CID 5016410

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 5016410) has the molecular formula C23H22N4O8S and a molecular weight of 514.52 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

• Compound Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
• PubChem CID: 5016410
• Molecular Formula: C23H22N4O8S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.12
• IUPAC Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
• SMILES: O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21
• InChI: InChI=1S/C23H22N4O8S/c28-22(26-10-9-16-4-1-2-6-20(16)26)15-35-23(29)14-25-36(32,33)18-7-8-19(21(12-18)27(30)31)24-13-17-5-3-11-34-17/h1-8,11-12,24-25H,9-10,13-15H2
• InChIKey: CHLPZQGTBAACHT-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 161.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?

The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 5016410) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate.

What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?

The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21.

What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?

The InChIKey is CHLPZQGTBAACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O8S/c28-22(26-10-9-16-4-1-2-6-20(16)26)15-35-23(29)14-25-36(32,33)18-7-8-19(21(12-18)27(30)31)24-13-17-5-3-11-34-17/h1-8,11-12,24-25H,9-10,13-15H2.

What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate?

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 514.52 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 5016410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).