tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate

C36H44FN5O5Si — CID 88983463

IUPACtert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate
SMILESC/C(=C(/C=C/c1cc2ccccc2n1C(=O)OC(C)(C)C)NC(=O)c1cnn(Cc2cccc(F)c2)c1)N(C=O)COCC[Si](C)(C)C
InChIInChI=1S/C36H44FN5O5Si/c1-26(40(24-43)25-46-17-18-48(5,6)7)32(39-34(44)29-21-38-41(23-29)22-27-11-10-13-30(37)19-27)16-15-31-20-28-12-8-9-14-33(28)42(31)35(45)47-36(2,3)4/h8-16,19-21,23-24H,17-18,22,25H2,1-7H3,(H,39,44)/b16-15+,32-26+
InChIKeyQFARKTSRFNXHTG-CYUQWLNNSA-N
MW673.86 g/mol
LogP7.25
Rot. Bonds13

About tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate

tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate (PubChem CID 88983463) has the molecular formula C36H44FN5O5Si and a molecular weight of 673.86 g/mol. Its IUPAC name is tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate
PubChem CID88983463
Molecular FormulaC36H44FN5O5Si
Molecular Weight673.86 g/mol
Exact Mass673.31
IUPAC Nametert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate
SMILESC/C(=C(/C=C/c1cc2ccccc2n1C(=O)OC(C)(C)C)NC(=O)c1cnn(Cc2cccc(F)c2)c1)N(C=O)COCC[Si](C)(C)C
InChIInChI=1S/C36H44FN5O5Si/c1-26(40(24-43)25-46-17-18-48(5,6)7)32(39-34(44)29-21-38-41(23-29)22-27-11-10-13-30(37)19-27)16-15-31-20-28-12-8-9-14-33(28)42(31)35(45)47-36(2,3)4/h8-16,19-21,23-24H,17-18,22,25H2,1-7H3,(H,39,44)/b16-15+,32-26+
InChIKeyQFARKTSRFNXHTG-CYUQWLNNSA-N
XLogP7.25
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate (CID 88983463) is tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate is C/C(=C(/C=C/c1cc2ccccc2n1C(=O)OC(C)(C)C)NC(=O)c1cnn(Cc2cccc(F)c2)c1)N(C=O)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate?
The InChIKey is QFARKTSRFNXHTG-CYUQWLNNSA-N. The full InChI is InChI=1S/C36H44FN5O5Si/c1-26(40(24-43)25-46-17-18-48(5,6)7)32(39-34(44)29-21-38-41(23-29)22-27-11-10-13-30(37)19-27)16-15-31-20-28-12-8-9-14-33(28)42(31)35(45)47-36(2,3)4/h8-16,19-21,23-24H,17-18,22,25H2,1-7H3,(H,39,44)/b16-15+,32-26+.
What are the key properties of tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate?
tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate has a molecular weight of 673.86 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1E,3E)-3-[[1-[(3-fluorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-[formyl(2-trimethylsilylethoxymethyl)amino]penta-1,3-dienyl]indole-1-carboxylate is sourced from PubChem (CID 88983463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).