[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate

C27H34N2O4Si — CID 140861796

About [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate

[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate (PubChem CID 140861796) has the molecular formula C27H34N2O4Si and a molecular weight of 478.67 g/mol. Its IUPAC name is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
• PubChem CID: 140861796
• Molecular Formula: C27H34N2O4Si
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.23
• IUPAC Name: [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate
• SMILES: CC(=O)NCCc1c[nH]c2ccc(OC(=O)/C=C/c3ccc(O[Si](C)(C)C(C)(C)C)cc3)cc12
• InChI: InChI=1S/C27H34N2O4Si/c1-19(30)28-16-15-21-18-29-25-13-12-23(17-24(21)25)32-26(31)14-9-20-7-10-22(11-8-20)33-34(5,6)27(2,3)4/h7-14,17-18,29H,15-16H2,1-6H3,(H,28,30)/b14-9+
• InChIKey: ZCUUKQAWINXMGG-NTEUORMPSA-N
• XLogP: 5.85
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?

The IUPAC name of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate (CID 140861796) is [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate is CC(=O)NCCc1c[nH]c2ccc(OC(=O)/C=C/c3ccc(O[Si](C)(C)C(C)(C)C)cc3)cc12.

What is the InChIKey of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?

The InChIKey is ZCUUKQAWINXMGG-NTEUORMPSA-N. The full InChI is InChI=1S/C27H34N2O4Si/c1-19(30)28-16-15-21-18-29-25-13-12-23(17-24(21)25)32-26(31)14-9-20-7-10-22(11-8-20)33-34(5,6)27(2,3)4/h7-14,17-18,29H,15-16H2,1-6H3,(H,28,30)/b14-9+.

What are the key properties of [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate?

[3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate has a molecular weight of 478.67 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-acetamidoethyl)-1H-indol-5-yl] (E)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 140861796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).