2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C28H32ClN7O3Si — CID 71288848

About 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71288848) has the molecular formula C28H32ClN7O3Si and a molecular weight of 578.15 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 71288848
• Molecular Formula: C28H32ClN7O3Si
• Molecular Weight: 578.15 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3c[nH]c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1
• InChI: InChI=1S/C28H32ClN7O3Si/c1-17(28(38)35-13-18(10-30)14-35)33-27(37)22-15-36(16-39-7-8-40(2,3)4)26-25(22)34-24(12-32-26)21-11-31-23-9-19(29)5-6-20(21)23/h5-6,9,11-12,15,17-18,31H,7-8,13-14,16H2,1-4H3,(H,33,37)/t17-/m1/s1
• InChIKey: SITBSJBOXVGSPU-QGZVFWFLSA-N
• XLogP: 4.65
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.15
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71288848) is 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is C[C@@H](NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3c[nH]c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1.

What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is SITBSJBOXVGSPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H32ClN7O3Si/c1-17(28(38)35-13-18(10-30)14-35)33-27(37)22-15-36(16-39-7-8-40(2,3)4)26-25(22)34-24(12-32-26)21-11-31-23-9-19(29)5-6-20(21)23/h5-6,9,11-12,15,17-18,31H,7-8,13-14,16H2,1-4H3,(H,33,37)/t17-/m1/s1.

What are the key properties of 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 578.15 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1H-indol-3-yl)-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71288848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).