1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate

C28H44N2O6Si — CID 90449861

IUPAC1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
SMILESCCOC(=O)CCCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)CN2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C28H44N2O6Si/c1-8-34-24(31)11-9-10-21-12-13-23-22(18-21)28(14-15-29(19-28)25(32)36-27(2,3)4)20-30(23)26(33)35-16-17-37(5,6)7/h12-13,18H,8-11,14-17,19-20H2,1-7H3
InChIKeySCYMPTXQKGFYCE-UHFFFAOYSA-N
MW532.75 g/mol
LogP5.75
Rot. Bonds8

About 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate (PubChem CID 90449861) has the molecular formula C28H44N2O6Si and a molecular weight of 532.75 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
PubChem CID90449861
Molecular FormulaC28H44N2O6Si
Molecular Weight532.75 g/mol
Exact Mass532.30
IUPAC Name1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate
SMILESCCOC(=O)CCCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)CN2C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C28H44N2O6Si/c1-8-34-24(31)11-9-10-21-12-13-23-22(18-21)28(14-15-29(19-28)25(32)36-27(2,3)4)20-30(23)26(33)35-16-17-37(5,6)7/h12-13,18H,8-11,14-17,19-20H2,1-7H3
InChIKeySCYMPTXQKGFYCE-UHFFFAOYSA-N
XLogP5.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate (CID 90449861) is 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate is CCOC(=O)CCCc1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)C1)CN2C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
The InChIKey is SCYMPTXQKGFYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O6Si/c1-8-34-24(31)11-9-10-21-12-13-23-22(18-21)28(14-15-29(19-28)25(32)36-27(2,3)4)20-30(23)26(33)35-16-17-37(5,6)7/h12-13,18H,8-11,14-17,19-20H2,1-7H3.
What are the key properties of 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate has a molecular weight of 532.75 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-(2-trimethylsilylethyl) 5-(4-ethoxy-4-oxobutyl)spiro[2H-indole-3,3'-pyrrolidine]-1,1'-dicarboxylate is sourced from PubChem (CID 90449861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).