tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

C36H43N5O5Si — CID 58117429

About tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117429) has the molecular formula C36H43N5O5Si and a molecular weight of 653.86 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
• PubChem CID: 58117429
• Molecular Formula: C36H43N5O5Si
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.30
• IUPAC Name: tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
• SMILES: Cc1c(C(=O)Nc2cnn(Cc3ccccc3)c2)cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c(=O)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C36H43N5O5Si/c1-25-29(33(42)38-28-21-37-39(23-28)22-26-13-9-8-10-14-26)20-30(34(43)40(25)24-45-17-18-47(5,6)7)32-19-27-15-11-12-16-31(27)41(32)35(44)46-36(2,3)4/h8-16,19-21,23H,17-18,22,24H2,1-7H3,(H,38,42)
• InChIKey: SIGDRKNOGQEVJP-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (CID 58117429) is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is Cc1c(C(=O)Nc2cnn(Cc3ccccc3)c2)cc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c(=O)n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

The InChIKey is SIGDRKNOGQEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5Si/c1-25-29(33(42)38-28-21-37-39(23-28)22-26-13-9-8-10-14-26)20-30(34(43)40(25)24-45-17-18-47(5,6)7)32-19-27-15-11-12-16-31(27)41(32)35(44)46-36(2,3)4/h8-16,19-21,23H,17-18,22,24H2,1-7H3,(H,38,42).

What are the key properties of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate has a molecular weight of 653.86 g/mol, XLogP of 7.37, 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-benzylpyrazol-4-yl)carbamoyl]-6-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).