[4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate

C33H32N6O5 — CID 91435941

About [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate

[4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate (PubChem CID 91435941) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate
• PubChem CID: 91435941
• Molecular Formula: C33H32N6O5
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.24
• IUPAC Name: [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate
• SMILES: Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(COC(=O)CN(C)C)cc3)c2)n(C)n1
• InChI: InChI=1S/C33H32N6O5/c1-20-14-29(39(4)37-20)33(43)35-25-7-5-6-22(15-25)31(41)23-10-13-26-27(32(42)36-28(26)16-23)17-34-24-11-8-21(9-12-24)19-44-30(40)18-38(2)3/h5-17,27H,18-19H2,1-4H3,(H,35,43)(H,36,42)/b34-17+
• InChIKey: OOJLVHPBLMYQCD-KVAAJVFYSA-N
• XLogP: 4.25
• TPSA: 134.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate?

The IUPAC name of [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate (CID 91435941) is [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate.

What is the SMILES notation for [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate?

The canonical SMILES for [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(c3)NC(=O)C4/C=N/c3ccc(COC(=O)CN(C)C)cc3)c2)n(C)n1.

What is the InChIKey of [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate?

The InChIKey is OOJLVHPBLMYQCD-KVAAJVFYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-20-14-29(39(4)37-20)33(43)35-25-7-5-6-22(15-25)31(41)23-10-13-26-27(32(42)36-28(26)16-23)17-34-24-11-8-21(9-12-24)19-44-30(40)18-38(2)3/h5-17,27H,18-19H2,1-4H3,(H,35,43)(H,36,42)/b34-17+.

What are the key properties of [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate?

[4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate has a molecular weight of 592.66 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoyl]-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]phenyl]methyl 2-(dimethylamino)acetate is sourced from PubChem (CID 91435941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).