acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane

C55H64N4O10 — CID 160848824

About acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane

acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane (PubChem CID 160848824) has the molecular formula C55H64N4O10 and a molecular weight of 941.13 g/mol. Its IUPAC name is acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane.

Molecular Properties

• Compound Name: acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane
• PubChem CID: 160848824
• Molecular Formula: C55H64N4O10
• Molecular Weight: 941.13 g/mol
• Exact Mass: 940.46
• IUPAC Name: acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane
• SMILES: C.CC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(=O)OC(C)=O.CC(C)(CN)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1
• InChI: InChI=1S/C26H28N2O4.C24H26N2O3.C4H6O3.CH4/c1-16(29)27-14-25(2,3)23-12-18-10-17(4-6-20(18)28-23)11-24(30)26(8-9-26)19-5-7-21-22(13-19)32-15-31-21;1-23(2,13-25)21-11-16-9-15(3-5-18(16)26-21)10-22(27)24(7-8-24)17-4-6-19-20(12-17)29-14-28-19;1-3(5)7-4(2)6;/h4-7,10,12-13,28H,8-9,11,14-15H2,1-3H3,(H,27,29);3-6,9,11-12,26H,7-8,10,13-14,25H2,1-2H3;1-2H3;1H4
• InChIKey: SIZMQLXVCIRPFC-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 201.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.13
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane?

The IUPAC name of acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane (CID 160848824) is acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane.

What is the SMILES notation for acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane?

The canonical SMILES for acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane is C.CC(=O)NCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.CC(=O)OC(C)=O.CC(C)(CN)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2[nH]1.

What is the InChIKey of acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane?

The InChIKey is SIZMQLXVCIRPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4.C24H26N2O3.C4H6O3.CH4/c1-16(29)27-14-25(2,3)23-12-18-10-17(4-6-20(18)28-23)11-24(30)26(8-9-26)19-5-7-21-22(13-19)32-15-31-21;1-23(2,13-25)21-11-16-9-15(3-5-18(16)26-21)10-22(27)24(7-8-24)17-4-6-19-20(12-17)29-14-28-19;1-3(5)7-4(2)6;/h4-7,10,12-13,28H,8-9,11,14-15H2,1-3H3,(H,27,29);3-6,9,11-12,26H,7-8,10,13-14,25H2,1-2H3;1-2H3;1H4.

What are the key properties of acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane?

acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane has a molecular weight of 941.13 g/mol, XLogP of 8.86, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;2-[2-(1-amino-2-methylpropan-2-yl)-1H-indol-5-yl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;N-[2-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1H-indol-2-yl]-2-methylpropyl]acetamide;methane is sourced from PubChem (CID 160848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).