tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate

C28H45N3O3Si — CID 160911542

About tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate (PubChem CID 160911542) has the molecular formula C28H45N3O3Si and a molecular weight of 499.77 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate
• PubChem CID: 160911542
• Molecular Formula: C28H45N3O3Si
• Molecular Weight: 499.77 g/mol
• Exact Mass: 499.32
• IUPAC Name: tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate
• SMILES: Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H45N3O3Si/c1-18(2)35(19(3)4,20(5)6)31-16-13-23-24(21(7)17-29-26(23)31)25(32)22-11-14-30(15-12-22)27(33)34-28(8,9)10/h13,16-20,22H,11-12,14-15H2,1-10H3
• InChIKey: MLZLLHYBIHKJHX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.77
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate (CID 160911542) is tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate is Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate?

The InChIKey is MLZLLHYBIHKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3Si/c1-18(2)35(19(3)4,20(5)6)31-16-13-23-24(21(7)17-29-26(23)31)25(32)22-11-14-30(15-12-22)27(33)34-28(8,9)10/h13,16-20,22H,11-12,14-15H2,1-10H3.

What are the key properties of tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate?

tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate has a molecular weight of 499.77 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 160911542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).