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

C32H43FN2O3Si — CID 76838925

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

methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 76838925) has the molecular formula C32H43FN2O3Si and a molecular weight of 550.79 g/mol. Its IUPAC name is methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 76838925
• Molecular Formula: C32H43FN2O3Si
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.30
• IUPAC Name: methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1c(C)[nH]c2ccc(F)cc12
• InChI: InChI=1S/C32H43FN2O3Si/c1-22-26(28-21-25(33)11-13-29(28)34-22)16-17-35(18-19-38-39(6,7)32(2,3)4)30-14-10-24-20-23(8-12-27(24)30)9-15-31(36)37-5/h8-9,11-13,15,20-21,30,34H,10,14,16-19H2,1-7H3
• InChIKey: IXDWOIDTHYXSBR-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 76838925) is methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

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

The canonical SMILES for methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)CCC2N(CCO[Si](C)(C)C(C)(C)C)CCc1c(C)[nH]c2ccc(F)cc12.

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

The InChIKey is IXDWOIDTHYXSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN2O3Si/c1-22-26(28-21-25(33)11-13-29(28)34-22)16-17-35(18-19-38-39(6,7)32(2,3)4)30-14-10-24-20-23(8-12-27(24)30)9-15-31(36)37-5/h8-9,11-13,15,20-21,30,34H,10,14,16-19H2,1-7H3.

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

methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 550.79 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 76838925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).