tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

C37H45N5O6Si — CID 58117397

IUPACtert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(C)cc4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O6Si/c1-25-9-11-26(12-10-25)21-41-22-28(20-38-41)34(43)39-29-19-31(35(44)40(23-29)24-47-15-16-49(6,7)8)33-18-27-17-30(46-5)13-14-32(27)42(33)36(45)48-37(2,3)4/h9-14,17-20,22-23H,15-16,21,24H2,1-8H3,(H,39,43)
InChIKeyUNCGWTIACGXRJP-UHFFFAOYSA-N
MW683.88 g/mol
LogP7.38
Rot. Bonds11

About tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117397) has the molecular formula C37H45N5O6Si and a molecular weight of 683.88 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
PubChem CID58117397
Molecular FormulaC37H45N5O6Si
Molecular Weight683.88 g/mol
Exact Mass683.31
IUPAC Nametert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(C)cc4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C
InChIInChI=1S/C37H45N5O6Si/c1-25-9-11-26(12-10-25)21-41-22-28(20-38-41)34(43)39-29-19-31(35(44)40(23-29)24-47-15-16-49(6,7)8)33-18-27-17-30(46-5)13-14-32(27)42(33)36(45)48-37(2,3)4/h9-14,17-20,22-23H,15-16,21,24H2,1-8H3,(H,39,43)
InChIKeyUNCGWTIACGXRJP-UHFFFAOYSA-N
XLogP7.38
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is COc1ccc2c(c1)cc(-c1cc(NC(=O)c3cnn(Cc4ccc(C)cc4)c3)cn(COCC[Si](C)(C)C)c1=O)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The InChIKey is UNCGWTIACGXRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O6Si/c1-25-9-11-26(12-10-25)21-41-22-28(20-38-41)34(43)39-29-19-31(35(44)40(23-29)24-47-15-16-49(6,7)8)33-18-27-17-30(46-5)13-14-32(27)42(33)36(45)48-37(2,3)4/h9-14,17-20,22-23H,15-16,21,24H2,1-8H3,(H,39,43).
What are the key properties of tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 683.88 g/mol, XLogP of 7.38, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-[5-[[1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).