methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C28H37F3N2O3Si — CID 58613956

About methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613956) has the molecular formula C28H37F3N2O3Si and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58613956
• Molecular Formula: C28H37F3N2O3Si
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.25
• IUPAC Name: methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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)Cc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C28H37F3N2O3Si/c1-27(2,3)37(5,6)36-16-15-33(19-21-8-13-25(32-18-21)28(29,30)31)24-12-10-22-17-20(7-11-23(22)24)9-14-26(34)35-4/h7-9,11,13-14,17-18,24H,10,12,15-16,19H2,1-6H3/b14-9+
• InChIKey: LSWPNRLVLGGTQD-NTEUORMPSA-N
• XLogP: 6.80
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613956) is methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methyl]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)Cc1ccc(C(F)(F)F)nc1.

What is the InChIKey of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is LSWPNRLVLGGTQD-NTEUORMPSA-N. The full InChI is InChI=1S/C28H37F3N2O3Si/c1-27(2,3)37(5,6)36-16-15-33(19-21-8-13-25(32-18-21)28(29,30)31)24-12-10-22-17-20(7-11-23(22)24)9-14-26(34)35-4/h7-9,11,13-14,17-18,24H,10,12,15-16,19H2,1-6H3/b14-9+.

What are the key properties of methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 534.70 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).