tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium

C32H44N3O5+ — CID 11295810

IUPACtert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium
SMILESCCOC(=O)/C=C1\Nc2ccccc2C12C(=O)NC(C(=O)OC(C)(C)C)C2c1ccccc1.CC[NH+](CC)CC
InChIInChI=1S/C26H28N2O5.C6H15N/c1-5-32-20(29)15-19-26(17-13-9-10-14-18(17)27-19)21(16-11-7-6-8-12-16)22(28-24(26)31)23(30)33-25(2,3)4;1-4-7(5-2)6-3/h6-15,21-22,27H,5H2,1-4H3,(H,28,31);4-6H2,1-3H3/p+1/b19-15-;
InChIKeyIUONDECODQZDIV-HVENRQQKSA-O
MW550.72 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium

tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium (PubChem CID 11295810) has the molecular formula C32H44N3O5+ and a molecular weight of 550.72 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium
PubChem CID11295810
Molecular FormulaC32H44N3O5+
Molecular Weight550.72 g/mol
Exact Mass550.33
IUPAC Nametert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium
SMILESCCOC(=O)/C=C1\Nc2ccccc2C12C(=O)NC(C(=O)OC(C)(C)C)C2c1ccccc1.CC[NH+](CC)CC
InChIInChI=1S/C26H28N2O5.C6H15N/c1-5-32-20(29)15-19-26(17-13-9-10-14-18(17)27-19)21(16-11-7-6-8-12-16)22(28-24(26)31)23(30)33-25(2,3)4;1-4-7(5-2)6-3/h6-15,21-22,27H,5H2,1-4H3,(H,28,31);4-6H2,1-3H3/p+1/b19-15-;
InChIKeyIUONDECODQZDIV-HVENRQQKSA-O
XLogP3.35
TPSA98.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.72
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium?
The IUPAC name of tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium (CID 11295810) is tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium.
What is the SMILES notation for tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium?
The canonical SMILES for tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium is CCOC(=O)/C=C1\Nc2ccccc2C12C(=O)NC(C(=O)OC(C)(C)C)C2c1ccccc1.CC[NH+](CC)CC.
What is the InChIKey of tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium?
The InChIKey is IUONDECODQZDIV-HVENRQQKSA-O. The full InChI is InChI=1S/C26H28N2O5.C6H15N/c1-5-32-20(29)15-19-26(17-13-9-10-14-18(17)27-19)21(16-11-7-6-8-12-16)22(28-24(26)31)23(30)33-25(2,3)4;1-4-7(5-2)6-3/h6-15,21-22,27H,5H2,1-4H3,(H,28,31);4-6H2,1-3H3/p+1/b19-15-;.
What are the key properties of tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium?
tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium has a molecular weight of 550.72 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(2-ethoxy-2-oxoethylidene)-5'-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;triethylazanium is sourced from PubChem (CID 11295810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).