1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

C27H42BrN5O3Si2 — CID 163685631

About 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one (PubChem CID 163685631) has the molecular formula C27H42BrN5O3Si2 and a molecular weight of 620.74 g/mol. Its IUPAC name is 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
• PubChem CID: 163685631
• Molecular Formula: C27H42BrN5O3Si2
• Molecular Weight: 620.74 g/mol
• Exact Mass: 619.20
• IUPAC Name: 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
• SMILES: CCC(=O)N1Cc2nc(-c3nn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n(COCC[Si](C)(C)C)c2C1
• InChI: InChI=1S/C27H42BrN5O3Si2/c1-8-25(34)31-16-22-24(17-31)32(18-35-11-13-37(2,3)4)27(29-22)26-21-10-9-20(28)15-23(21)33(30-26)19-36-12-14-38(5,6)7/h9-10,15H,8,11-14,16-19H2,1-7H3
• InChIKey: NCELQIMXROUIOM-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one (CID 163685631) is 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one is CCC(=O)N1Cc2nc(-c3nn(COCC[Si](C)(C)C)c4cc(Br)ccc34)n(COCC[Si](C)(C)C)c2C1.

What is the InChIKey of 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one?

The InChIKey is NCELQIMXROUIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42BrN5O3Si2/c1-8-25(34)31-16-22-24(17-31)32(18-35-11-13-37(2,3)4)27(29-22)26-21-10-9-20(28)15-23(21)33(30-26)19-36-12-14-38(5,6)7/h9-10,15H,8,11-14,16-19H2,1-7H3.

What are the key properties of 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one?

1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one has a molecular weight of 620.74 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one is sourced from PubChem (CID 163685631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).