tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate

C18H25NO2Si — CID 152530989

IUPACtert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C#C[Si](C)(C)C)cc21
InChIInChI=1S/C18H25NO2Si/c1-18(2,3)21-17(20)19-11-9-15-8-7-14(13-16(15)19)10-12-22(4,5)6/h7-8,13H,9,11H2,1-6H3
InChIKeyYJNMPUAVHBTWLF-UHFFFAOYSA-N
MW315.49 g/mol
LogP4.21
Rot. Bonds

About tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate

tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate (PubChem CID 152530989) has the molecular formula C18H25NO2Si and a molecular weight of 315.49 g/mol. Its IUPAC name is tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate
PubChem CID152530989
Molecular FormulaC18H25NO2Si
Molecular Weight315.49 g/mol
Exact Mass315.17
IUPAC Nametert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C#C[Si](C)(C)C)cc21
InChIInChI=1S/C18H25NO2Si/c1-18(2,3)21-17(20)19-11-9-15-8-7-14(13-16(15)19)10-12-22(4,5)6/h7-8,13H,9,11H2,1-6H3
InChIKeyYJNMPUAVHBTWLF-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(oxetan-3-yl)-2,3-dihydroindole-1-carboxylate
CID 170628662
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 6-(2-hydroxy-2-methylpropoxy)-2,3-dihydroindole-1-carboxylate
CID 90299291
tert-butyl 6-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydroindole-1-carboxylate
CID 170628687
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
tert-butyl 7-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59556816
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 3-methyl-5-(2-trimethylsilylethynyl)indazole-1-carboxylate
CID 91263951
tert-butyl 7-(methylsulfanylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143416963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate (CID 152530989) is tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C#C[Si](C)(C)C)cc21.
What is the InChIKey of tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is YJNMPUAVHBTWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2Si/c1-18(2,3)21-17(20)19-11-9-15-8-7-14(13-16(15)19)10-12-22(4,5)6/h7-8,13H,9,11H2,1-6H3.
What are the key properties of tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 315.49 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 152530989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).