tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate

C37H45N5O6Si — CID 88983464

IUPACtert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(C=O)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C37H45N5O6Si/c1-27-8-10-28(11-9-27)21-41-22-31(20-38-41)35(45)39-32(23-40(25-44)26-47-16-17-49(5,6)7)13-14-33-19-30-18-29(24-43)12-15-34(30)42(33)36(46)48-37(2,3)4/h8-15,18-20,22-25H,16-17,21,26H2,1-7H3,(H,39,45)/b14-13+,32-23+
InChIKeyGCQNDSJRZNVOJJ-FATPHJNOSA-N
MW683.88 g/mol
LogP6.85
Rot. Bonds14

About tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate

tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (PubChem CID 88983464) has the molecular formula C37H45N5O6Si and a molecular weight of 683.88 g/mol. Its IUPAC name is tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
PubChem CID88983464
Molecular FormulaC37H45N5O6Si
Molecular Weight683.88 g/mol
Exact Mass683.31
IUPAC Nametert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(C=O)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C37H45N5O6Si/c1-27-8-10-28(11-9-27)21-41-22-31(20-38-41)35(45)39-32(23-40(25-44)26-47-16-17-49(5,6)7)13-14-33-19-30-18-29(24-43)12-15-34(30)42(33)36(46)48-37(2,3)4/h8-15,18-20,22-25H,16-17,21,26H2,1-7H3,(H,39,45)/b14-13+,32-23+
InChIKeyGCQNDSJRZNVOJJ-FATPHJNOSA-N
XLogP6.85
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 56.85
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (CID 88983464) is tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is Cc1ccc(Cn2cc(C(=O)NC(/C=C/c3cc4cc(C=O)ccc4n3C(=O)OC(C)(C)C)=C/N(C=O)COCC[Si](C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The InChIKey is GCQNDSJRZNVOJJ-FATPHJNOSA-N. The full InChI is InChI=1S/C37H45N5O6Si/c1-27-8-10-28(11-9-27)21-41-22-31(20-38-41)35(45)39-32(23-40(25-44)26-47-16-17-49(5,6)7)13-14-33-19-30-18-29(24-43)12-15-34(30)42(33)36(46)48-37(2,3)4/h8-15,18-20,22-25H,16-17,21,26H2,1-7H3,(H,39,45)/b14-13+,32-23+.
What are the key properties of tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate has a molecular weight of 683.88 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is sourced from PubChem (CID 88983464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).