ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate

C26H27N3O5S — CID 4916569

IUPACethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2(NC(CCSC)C3C(=O)N(c4ccccc4)C(=O)C32)c2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-3-34-20(30)15-28-19-12-8-7-11-17(19)26(25(28)33)22-21(18(27-26)13-14-35-2)23(31)29(24(22)32)16-9-5-4-6-10-16/h4-12,18,21-22,27H,3,13-15H2,1-2H3
InChIKeyWLSNEQRAVQHCFH-UHFFFAOYSA-N
MW493.59 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate

ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate (PubChem CID 4916569) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
PubChem CID4916569
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nameethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2(NC(CCSC)C3C(=O)N(c4ccccc4)C(=O)C32)c2ccccc21
InChIInChI=1S/C26H27N3O5S/c1-3-34-20(30)15-28-19-12-8-7-11-17(19)26(25(28)33)22-21(18(27-26)13-14-35-2)23(31)29(24(22)32)16-9-5-4-6-10-16/h4-12,18,21-22,27H,3,13-15H2,1-2H3
InChIKeyWLSNEQRAVQHCFH-UHFFFAOYSA-N
XLogP2.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate?
The IUPAC name of ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate (CID 4916569) is ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate is CCOC(=O)CN1C(=O)C2(NC(CCSC)C3C(=O)N(c4ccccc4)C(=O)C32)c2ccccc21.
What is the InChIKey of ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate?
The InChIKey is WLSNEQRAVQHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-34-20(30)15-28-19-12-8-7-11-17(19)26(25(28)33)22-21(18(27-26)13-14-35-2)23(31)29(24(22)32)16-9-5-4-6-10-16/h4-12,18,21-22,27H,3,13-15H2,1-2H3.
What are the key properties of ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate?
ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate has a molecular weight of 493.59 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-methylsulfanylethyl)-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate is sourced from PubChem (CID 4916569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).