5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C27H30ClN3O3S — CID 4916557

IUPAC5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCCCCN1C(=O)C2C(CCSC)NC3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)C2C1=O
InChIInChI=1S/C27H30ClN3O3S/c1-3-4-14-30-24(32)22-20(13-15-35-2)29-27(23(22)25(30)33)18-10-6-8-12-21(18)31(26(27)34)16-17-9-5-7-11-19(17)28/h5-12,20,22-23,29H,3-4,13-16H2,1-2H3
InChIKeyIAIXAIAYQAHPPU-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.21
Rot. Bonds8

About 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 4916557) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

Compound Name5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
PubChem CID4916557
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
SMILESCCCCN1C(=O)C2C(CCSC)NC3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)C2C1=O
InChIInChI=1S/C27H30ClN3O3S/c1-3-4-14-30-24(32)22-20(13-15-35-2)29-27(23(22)25(30)33)18-10-6-8-12-21(18)31(26(27)34)16-17-9-5-7-11-19(17)28/h5-12,20,22-23,29H,3-4,13-16H2,1-2H3
InChIKeyIAIXAIAYQAHPPU-UHFFFAOYSA-N
XLogP4.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The IUPAC name of 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 4916557) is 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.
What is the SMILES notation for 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The canonical SMILES for 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is CCCCN1C(=O)C2C(CCSC)NC3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)C2C1=O.
What is the InChIKey of 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
The InChIKey is IAIXAIAYQAHPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-3-4-14-30-24(32)22-20(13-15-35-2)29-27(23(22)25(30)33)18-10-6-8-12-21(18)31(26(27)34)16-17-9-5-7-11-19(17)28/h5-12,20,22-23,29H,3-4,13-16H2,1-2H3.
What are the key properties of 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?
5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 512.08 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1'-[(2-chlorophenyl)methyl]-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 4916557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).