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

C35H41N5O5Si — CID 58117396

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

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (PubChem CID 58117396) has the molecular formula C35H41N5O5Si and a molecular weight of 639.83 g/mol. Its IUPAC name is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
• PubChem CID: 58117396
• Molecular Formula: C35H41N5O5Si
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.29
• IUPAC Name: tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1c(-c2cc(C(=O)Nc3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2ccccc21
• InChI: InChI=1S/C35H41N5O5Si/c1-35(2,3)45-34(43)40-30-15-11-10-14-26(30)19-31(40)29-18-27(22-38(33(29)42)24-44-16-17-46(4,5)6)32(41)37-28-20-36-39(23-28)21-25-12-8-7-9-13-25/h7-15,18-20,22-23H,16-17,21,24H2,1-6H3,(H,37,41)
• InChIKey: RLWIJPUBYHIZAX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 109.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	7.06
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]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate (CID 58117396) is tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-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]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cc(C(=O)Nc3cnn(Cc4ccccc4)c3)cn(COCC[Si](C)(C)C)c2=O)cc2ccccc21.

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

The InChIKey is RLWIJPUBYHIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O5Si/c1-35(2,3)45-34(43)40-30-15-11-10-14-26(30)19-31(40)29-18-27(22-38(33(29)42)24-44-16-17-46(4,5)6)32(41)37-28-20-36-39(23-28)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-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate?

tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-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-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 58117396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).