acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate

C108H126N12O26 — CID 159966576

About acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate

acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 159966576) has the molecular formula C108H126N12O26 and a molecular weight of 2008.25 g/mol. Its IUPAC name is acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 159966576
• Molecular Formula: C108H126N12O26
• Molecular Weight: 2008.25 g/mol
• Exact Mass: 2006.89
• IUPAC Name: acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CC(=O)OC(C)=O.CC(=O)OC(C)=O.CCO/C(=C1/C(=O)N(C(C)=O)c2cc(C(=O)OC)ccc21)c1ccccc1.CCOOCC.CCOc1ccccc1.CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.COC(=O)c1ccc2c(c1)NC(=O)C2
• InChI: InChI=1S/C31H33N5O4.C21H19NO5.C14H22N4O.C12H11NO4.C10H9NO3.C8H10O.2C4H6O3.C4H10O2/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24;1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13;1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15;1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7;1-2-9-8-6-4-3-5-7-8;2*1-3(5)7-4(2)6;1-3-5-6-4-2/h4-14,19,33,38H,15-18,20H2,1-3H3;5-12H,4H2,1-3H3;3-6H,7-11,15H2,1-2H3;3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);3-7H,2H2,1H3;2*1-2H3;3-4H2,1-2H3/b32-29+;19-18+
• InChIKey: JHGLTIWYQMEHKD-FXJLWHKVSA-N
• XLogP: 12.92
• TPSA: 460.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.25
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate (CID 159966576) is acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate is CC(=O)OC(C)=O.CC(=O)OC(C)=O.CCO/C(=C1/C(=O)N(C(C)=O)c2cc(C(=O)OC)ccc21)c1ccccc1.CCOOCC.CCOc1ccccc1.CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.COC(=O)c1ccc2c(c1)NC(=O)C2.

What is the InChIKey of acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is JHGLTIWYQMEHKD-FXJLWHKVSA-N. The full InChI is InChI=1S/C31H33N5O4.C21H19NO5.C14H22N4O.C12H11NO4.C10H9NO3.C8H10O.2C4H6O3.C4H10O2/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38;1-4-27-19(14-8-6-5-7-9-14)18-16-11-10-15(21(25)26-3)12-17(16)22(13(2)23)20(18)24;1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13;1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15;1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7;1-2-9-8-6-4-3-5-7-8;2*1-3(5)7-4(2)6;1-3-5-6-4-2/h4-14,19,33,38H,15-18,20H2,1-3H3;5-12H,4H2,1-3H3;3-6H,7-11,15H2,1-2H3;3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);3-7H,2H2,1H3;2*1-2H3;3-4H2,1-2H3/b32-29+;19-18+;;;;;;;.

What are the key properties of acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate?

acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 2008.25 g/mol, XLogP of 12.92, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 159966576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).