[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C24H25N3O6 — CID 4002528

About [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 4002528) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
• PubChem CID: 4002528
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
• SMILES: Cc1cc(C(=O)NCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H25N3O6/c1-15-11-16(9-10-19(15)27(31)32)23(30)25-13-22(29)33-14-17(28)12-21-24(2,3)18-7-5-6-8-20(18)26(21)4/h5-12H,13-14H2,1-4H3,(H,25,30)
• InChIKey: WTLLLTLAJSPSHU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The IUPAC name of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 4002528) is [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

What is the SMILES notation for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The canonical SMILES for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)ccc1[N+](=O)[O-].

What is the InChIKey of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

The InChIKey is WTLLLTLAJSPSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-11-16(9-10-19(15)27(31)32)23(30)25-13-22(29)33-14-17(28)12-21-24(2,3)18-7-5-6-8-20(18)26(21)4/h5-12H,13-14H2,1-4H3,(H,25,30).

What are the key properties of [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 451.48 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 4002528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).