tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate

C36H41F2N5O6Si — CID 88983462

IUPACtert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(C=O)ccc21
InChIInChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(47)43-30(17-28-15-26(22-44)8-12-33(28)43)10-9-27(20-41(23-45)24-48-13-14-50(4,5)6)34(46)40-29-18-39-42(21-29)19-25-7-11-31(37)32(38)16-25/h7-12,15-18,20-23H,13-14,19,24H2,1-6H3,(H,40,46)/b10-9+,27-20+
InChIKeyGZJIGBVWJWGVGK-HCLGRWHRSA-N
MW705.84 g/mol
LogP7.07
Rot. Bonds14

About tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate

tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate (PubChem CID 88983462) has the molecular formula C36H41F2N5O6Si and a molecular weight of 705.84 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate
PubChem CID88983462
Molecular FormulaC36H41F2N5O6Si
Molecular Weight705.84 g/mol
Exact Mass705.28
IUPAC Nametert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(C=O)ccc21
InChIInChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(47)43-30(17-28-15-26(22-44)8-12-33(28)43)10-9-27(20-41(23-45)24-48-13-14-50(4,5)6)34(46)40-29-18-39-42(21-29)19-25-7-11-31(37)32(38)16-25/h7-12,15-18,20-23H,13-14,19,24H2,1-6H3,(H,40,46)/b10-9+,27-20+
InChIKeyGZJIGBVWJWGVGK-HCLGRWHRSA-N
XLogP7.07
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate (CID 88983462) is tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate is CC(C)(C)OC(=O)n1c(/C=C/C(=C\N(C=O)COCC[Si](C)(C)C)C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)cc2cc(C=O)ccc21.
What is the InChIKey of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate?
The InChIKey is GZJIGBVWJWGVGK-HCLGRWHRSA-N. The full InChI is InChI=1S/C36H41F2N5O6Si/c1-36(2,3)49-35(47)43-30(17-28-15-26(22-44)8-12-33(28)43)10-9-27(20-41(23-45)24-48-13-14-50(4,5)6)34(46)40-29-18-39-42(21-29)19-25-7-11-31(37)32(38)16-25/h7-12,15-18,20-23H,13-14,19,24H2,1-6H3,(H,40,46)/b10-9+,27-20+.
What are the key properties of tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate?
tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate has a molecular weight of 705.84 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-3-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-4-[formyl(2-trimethylsilylethoxymethyl)amino]buta-1,3-dienyl]-5-formylindole-1-carboxylate is sourced from PubChem (CID 88983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).