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

C37H47N5O6Si — CID 89166961

IUPACtert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCC1C=CC(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/C37H47N5O6Si/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/h8,10-15,18-20,22-25,27H,9,16-17,21,26H2,1-7H3,(H,39,45)/b14-13+,32-23+
InChIKeyVOOVYNDMQCMOAZ-FATPHJNOSA-N
MW685.90 g/mol
LogP7.01
Rot. Bonds14

About tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (PubChem CID 89166961) has the molecular formula C37H47N5O6Si and a molecular weight of 685.90 g/mol. Its IUPAC name is tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
PubChem CID89166961
Molecular FormulaC37H47N5O6Si
Molecular Weight685.90 g/mol
Exact Mass685.33
IUPAC Nametert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate
SMILESCC1C=CC(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/C37H47N5O6Si/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/h8,10-15,18-20,22-25,27H,9,16-17,21,26H2,1-7H3,(H,39,45)/b14-13+,32-23+
InChIKeyVOOVYNDMQCMOAZ-FATPHJNOSA-N
XLogP7.01
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 57.01
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'}

Analyze tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrobuta-1,3-dienyl]-5-(4-methylpiperazin-1-yl)indole-1-carboxylate
CID 88983474
tert-butyl 2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-nitrosobuta-1,3-dienyl]indole-1-carboxylate
CID 88983522
tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
CID 58117397
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[(4-fluoropiperidin-1-yl)methyl]indole-1-carboxylate
CID 58117283
tert-butyl 2-[5-[[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-4-carbonyl]amino]-3-(2-trimethylsilylethoxymethyl)-2H-1,3-oxazepin-7-yl]-5-hydroxyindole-1-carboxylate
CID 70803182
tert-butyl 2-[5-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-methoxyindole-1-carboxylate
CID 58117355
CID 66854265
CID 66854265
tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate
CID 58117340
tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazin-1-yl]methyl]indole-1-carboxylate
CID 90048747
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 2-(5-formylindazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176886255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate (CID 89166961) is tert-butyl 5-formyl-2-[(1E,3E)-4-[formyl(2-trimethylsilylethoxymethyl)amino]-3-[[1-[(4-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is CC1C=CC(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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate?
The InChIKey is VOOVYNDMQCMOAZ-FATPHJNOSA-N. The full InChI is InChI=1S/C37H47N5O6Si/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/h8,10-15,18-20,22-25,27H,9,16-17,21,26H2,1-7H3,(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-methylcyclohexa-1,5-dien-1-yl)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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate has a molecular weight of 685.90 g/mol, XLogP of 7.01, 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-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonyl]amino]buta-1,3-dienyl]indole-1-carboxylate is sourced from PubChem (CID 89166961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).