2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C28H39N5O4Si — CID 142703252

About 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 142703252) has the molecular formula C28H39N5O4Si and a molecular weight of 537.74 g/mol. Its IUPAC name is 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• PubChem CID: 142703252
• Molecular Formula: C28H39N5O4Si
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.28
• IUPAC Name: 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
• SMILES: CN(C)C=CCC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cncc(C(O)C(=O)N(C)C)c3)cc12
• InChI: InChI=1S/C28H39N5O4Si/c1-31(2)10-8-9-25(34)24-18-33(19-37-11-12-38(5,6)7)27-23(24)14-21(17-30-27)20-13-22(16-29-15-20)26(35)28(36)32(3)4/h8,10,13-18,26,35H,9,11-12,19H2,1-7H3
• InChIKey: NDYQXTFLYIFPOK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 142703252) is 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CN(C)C=CCC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3cncc(C(O)C(=O)N(C)C)c3)cc12.

What is the InChIKey of 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

The InChIKey is NDYQXTFLYIFPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4Si/c1-31(2)10-8-9-25(34)24-18-33(19-37-11-12-38(5,6)7)27-23(24)14-21(17-30-27)20-13-22(16-29-15-20)26(35)28(36)32(3)4/h8,10,13-18,26,35H,9,11-12,19H2,1-7H3.

What are the key properties of 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?

2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 537.74 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(dimethylamino)but-3-enoyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 142703252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).