tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

C35H41N5O5Si — CID 58117331

IUPACtert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2ccccc21
InChIInChI=1S/C35H41N5O5Si/c1-35(2,3)45-34(43)40-30-15-11-10-14-26(30)18-31(40)29-19-28(23-38(33(29)42)24-44-16-17-46(4,5)6)37-32(41)27-20-36-39(22-27)21-25-12-8-7-9-13-25/h7-15,18-20,22-23H,16-17,21,24H2,1-6H3,(H,37,41)
InChIKeyGGGPAHWVYXAOSE-UHFFFAOYSA-N
MW639.83 g/mol
LogP7.06
Rot. Bonds10

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

tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117331) has the molecular formula C35H41N5O5Si and a molecular weight of 639.83 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
PubChem CID58117331
Molecular FormulaC35H41N5O5Si
Molecular Weight639.83 g/mol
Exact Mass639.29
IUPAC Nametert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2ccccc21
InChIInChI=1S/C35H41N5O5Si/c1-35(2,3)45-34(43)40-30-15-11-10-14-26(30)18-31(40)29-19-28(23-38(33(29)42)24-44-16-17-46(4,5)6)37-32(41)27-20-36-39(22-27)21-25-12-8-7-9-13-25/h7-15,18-20,22-23H,16-17,21,24H2,1-6H3,(H,37,41)
InChIKeyGGGPAHWVYXAOSE-UHFFFAOYSA-N
XLogP7.06
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (CID 58117331) is tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
The InChIKey is GGGPAHWVYXAOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5Si/c1-35(2,3)45-34(43)40-30-15-11-10-14-26(30)18-31(40)29-19-28(23-38(33(29)42)24-44-16-17-46(4,5)6)37-32(41)27-20-36-39(22-27)21-25-12-8-7-9-13-25/h7-15,18-20,22-23H,16-17,21,24H2,1-6H3,(H,37,41).
What are the key properties of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?
tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 639.83 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).