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

C36H43N5O6Si — CID 66853479

IUPACtert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CO)ccc21
InChIInChI=1S/C36H43N5O6Si/c1-36(2,3)47-35(45)41-31-13-12-26(23-42)16-27(31)17-32(41)30-18-29(22-39(34(30)44)24-46-14-15-48(4,5)6)38-33(43)28-19-37-40(21-28)20-25-10-8-7-9-11-25/h7-13,16-19,21-22,42H,14-15,20,23-24H2,1-6H3,(H,38,43)
InChIKeyVUOMFXCGSONGCJ-UHFFFAOYSA-N
MW669.86 g/mol
LogP6.55
Rot. Bonds11

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

tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate (PubChem CID 66853479) has the molecular formula C36H43N5O6Si and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate
PubChem CID66853479
Molecular FormulaC36H43N5O6Si
Molecular Weight669.86 g/mol
Exact Mass669.30
IUPAC Nametert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CO)ccc21
InChIInChI=1S/C36H43N5O6Si/c1-36(2,3)47-35(45)41-31-13-12-26(23-42)16-27(31)17-32(41)30-18-29(22-39(34(30)44)24-46-14-15-48(4,5)6)38-33(43)28-19-37-40(21-28)20-25-10-8-7-9-11-25/h7-13,16-19,21-22,42H,14-15,20,23-24H2,1-6H3,(H,38,43)
InChIKeyVUOMFXCGSONGCJ-UHFFFAOYSA-N
XLogP6.55
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-5-(hydroxymethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate (CID 66853479) is tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)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]-5-(hydroxymethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(NC(=O)c3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2cc(CO)ccc21.
What is the InChIKey of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate?
The InChIKey is VUOMFXCGSONGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O6Si/c1-36(2,3)47-35(45)41-31-13-12-26(23-42)16-27(31)17-32(41)30-18-29(22-39(34(30)44)24-46-14-15-48(4,5)6)38-33(43)28-19-37-40(21-28)20-25-10-8-7-9-11-25/h7-13,16-19,21-22,42H,14-15,20,23-24H2,1-6H3,(H,38,43).
What are the key properties of tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate?
tert-butyl 2-[5-[(1-benzylpyrazole-4-carbonyl)amino]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-(hydroxymethyl)indole-1-carboxylate has a molecular weight of 669.86 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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]-5-(hydroxymethyl)indole-1-carboxylate is sourced from PubChem (CID 66853479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).