methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C29H40FNO3Si — CID 58614343

About methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58614343) has the molecular formula C29H40FNO3Si and a molecular weight of 497.73 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58614343
• Molecular Formula: C29H40FNO3Si
• Molecular Weight: 497.73 g/mol
• Exact Mass: 497.28
• IUPAC Name: methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1ccccc1F
• InChI: InChI=1S/C29H40FNO3Si/c1-29(2,3)35(5,6)34-20-19-31(18-17-23-9-7-8-10-26(23)30)27-15-13-24-21-22(11-14-25(24)27)12-16-28(32)33-4/h7-12,14,16,21,27H,13,15,17-20H2,1-6H3/b16-12+
• InChIKey: QEMPGLLJQUMHKB-FOWTUZBSSA-N
• XLogP: 6.57
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58614343) is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1ccccc1F.

What is the InChIKey of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is QEMPGLLJQUMHKB-FOWTUZBSSA-N. The full InChI is InChI=1S/C29H40FNO3Si/c1-29(2,3)35(5,6)34-20-19-31(18-17-23-9-7-8-10-26(23)30)27-15-13-24-21-22(11-14-25(24)27)12-16-28(32)33-4/h7-12,14,16,21,27H,13,15,17-20H2,1-6H3/b16-12+.

What are the key properties of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 497.73 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(2-fluorophenyl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58614343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).