1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide

C28H44N4O3Si — CID 11272246

About 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide

1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide (PubChem CID 11272246) has the molecular formula C28H44N4O3Si and a molecular weight of 512.77 g/mol. Its IUPAC name is 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide
• PubChem CID: 11272246
• Molecular Formula: C28H44N4O3Si
• Molecular Weight: 512.77 g/mol
• Exact Mass: 512.32
• IUPAC Name: 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide
• SMILES: CCCCCCOc1ccc2c(ccn2CC[C@H](CO[Si](C)(C)C(C)(C)C)n2cnc(C(N)=O)c2)c1
• InChI: InChI=1S/C28H44N4O3Si/c1-7-8-9-10-17-34-24-11-12-26-22(18-24)13-15-31(26)16-14-23(20-35-36(5,6)28(2,3)4)32-19-25(27(29)33)30-21-32/h11-13,15,18-19,21,23H,7-10,14,16-17,20H2,1-6H3,(H2,29,33)/t23-/m1/s1
• InChIKey: WJMYJWIZVVWWKS-HSZRJFAPSA-N
• XLogP: 6.55
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide?

The IUPAC name of 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide (CID 11272246) is 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide.

What is the SMILES notation for 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide?

The canonical SMILES for 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide is CCCCCCOc1ccc2c(ccn2CC[C@H](CO[Si](C)(C)C(C)(C)C)n2cnc(C(N)=O)c2)c1.

What is the InChIKey of 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide?

The InChIKey is WJMYJWIZVVWWKS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H44N4O3Si/c1-7-8-9-10-17-34-24-11-12-26-22(18-24)13-15-31(26)16-14-23(20-35-36(5,6)28(2,3)4)32-19-25(27(29)33)30-21-32/h11-13,15,18-19,21,23H,7-10,14,16-17,20H2,1-6H3,(H2,29,33)/t23-/m1/s1.

What are the key properties of 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide?

1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide has a molecular weight of 512.77 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(5-hexoxyindol-1-yl)butan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11272246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).