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

C22H27ClN2OSi — CID 123649519

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2c1ccc(C#N)c2Cc1ccc(Cl)nc1
InChIInChI=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
InChIKeyIXJXLQJKWUKHHH-UHFFFAOYSA-N
MW399.01 g/mol
LogP6.21
Rot. Bonds4

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 Name1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID123649519
Molecular FormulaC22H27ClN2OSi
Molecular Weight399.01 g/mol
Exact Mass398.16
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-4-[(6-chloro-3-pyridinyl)methyl]-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2c1ccc(C#N)c2Cc1ccc(Cl)nc1
InChIInChI=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
InChIKeyIXJXLQJKWUKHHH-UHFFFAOYSA-N
XLogP6.21
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.01
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).