1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile

C22H27ClN2OSi — CID 123649519

About 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile

1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 123649519) has the molecular formula C22H27ClN2OSi and a molecular weight of 399.01 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile
• PubChem CID: 123649519
• Molecular Formula: C22H27ClN2OSi
• Molecular Weight: 399.01 g/mol
• Exact Mass: 398.16
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)OC1CCc2c1ccc(C#N)c2Cc1ccc(Cl)nc1
• InChI: InChI=1S/C22H27ClN2OSi/c1-22(2,3)27(4,5)26-20-10-9-17-18(20)8-7-16(13-24)19(17)12-15-6-11-21(23)25-14-15/h6-8,11,14,20H,9-10,12H2,1-5H3
• InChIKey: IXJXLQJKWUKHHH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 45.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.01
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile?

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile (CID 123649519) is 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile.

What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile?

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile is CC(C)(C)[Si](C)(C)OC1CCc2c1ccc(C#N)c2Cc1ccc(Cl)nc1.

What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile?

The InChIKey is IXJXLQJKWUKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OSi/c1-22(2,3)27(4,5)26-20-10-9-17-18(20)8-7-16(13-24)19(17)12-15-6-11-21(23)25-14-15/h6-8,11,14,20H,9-10,12H2,1-5H3.

What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile?

1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 399.01 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 123649519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).