1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate

C23H34N2O5Si — CID 90449756

IUPAC1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)OCC[Si](C)(C)C)c1ccc(C=O)cc12
InChIInChI=1S/C23H34N2O5Si/c1-22(2,3)30-20(27)24-10-9-23(15-24)16-25(21(28)29-11-12-31(4,5)6)19-8-7-17(14-26)13-18(19)23/h7-8,13-14H,9-12,15-16H2,1-6H3
InChIKeyMVHCZJOZRDIKTO-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.67
Rot. Bonds4

About 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate (PubChem CID 90449756) has the molecular formula C23H34N2O5Si and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
PubChem CID90449756
Molecular FormulaC23H34N2O5Si
Molecular Weight446.62 g/mol
Exact Mass446.22
IUPAC Name1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)OCC[Si](C)(C)C)c1ccc(C=O)cc12
InChIInChI=1S/C23H34N2O5Si/c1-22(2,3)30-20(27)24-10-9-23(15-24)16-25(21(28)29-11-12-31(4,5)6)19-8-7-17(14-26)13-18(19)23/h7-8,13-14H,9-12,15-16H2,1-6H3
InChIKeyMVHCZJOZRDIKTO-UHFFFAOYSA-N
XLogP4.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate (CID 90449756) is 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate is CC(C)(C)OC(=O)N1CCC2(C1)CN(C(=O)OCC[Si](C)(C)C)c1ccc(C=O)cc12.
What is the InChIKey of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The InChIKey is MVHCZJOZRDIKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5Si/c1-22(2,3)30-20(27)24-10-9-23(15-24)16-25(21(28)29-11-12-31(4,5)6)19-8-7-17(14-26)13-18(19)23/h7-8,13-14H,9-12,15-16H2,1-6H3.
What are the key properties of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate has a molecular weight of 446.62 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-formylspiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate is sourced from PubChem (CID 90449756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).