1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C27H28ClN3O3 — CID 4888154

IUPAC1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(Cl)cc43)C2C(=O)N1C1CCCCCC1
InChIInChI=1S/C27H28ClN3O3/c28-17-12-13-20-19(15-17)27(26(34)29-20)23-22(21(30-27)14-16-8-4-3-5-9-16)24(32)31(25(23)33)18-10-6-1-2-7-11-18/h3-5,8-9,12-13,15,18,21-23,30H,1-2,6-7,10-11,14H2,(H,29,34)
InChIKeyGUNBQMLEIIYJJG-UHFFFAOYSA-N
MW477.99 g/mol
LogP4.03
Rot. Bonds3

About 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4888154) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4888154
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(Cl)cc43)C2C(=O)N1C1CCCCCC1
InChIInChI=1S/C27H28ClN3O3/c28-17-12-13-20-19(15-17)27(26(34)29-20)23-22(21(30-27)14-16-8-4-3-5-9-16)24(32)31(25(23)33)18-10-6-1-2-7-11-18/h3-5,8-9,12-13,15,18,21-23,30H,1-2,6-7,10-11,14H2,(H,29,34)
InChIKeyGUNBQMLEIIYJJG-UHFFFAOYSA-N
XLogP4.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-cyclohexylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4894550
(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51523516
(1S,3R,3aR,6aR)-1-benzyl-5'-chloro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163082238
(1S,3S,3aS,6aS)-1-benzyl-5-cycloheptyl-7'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162891897
2-(5-cyclopentyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)acetamide
CID 4835407
3-(5-cycloheptyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl)propanamide
CID 4834977
1-benzyl-5'-fluoro-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4974836
(1R,3S,3aR,6aR)-5-cyclopentyl-1-(2-methylsulfanylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163077848
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029246
(1R,3R,3aR,6aS)-5'-chloro-1-(2-methylpropyl)-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40971661
(1S,3R,3aR,6aS)-1-benzyl-5-tert-butyl-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643737
(1S,3R,3aR,6aS)-5-butyl-5'-chloro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41067260

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4888154) is 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(Cl)cc43)C2C(=O)N1C1CCCCCC1.
What is the InChIKey of 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is GUNBQMLEIIYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c28-17-12-13-20-19(15-17)27(26(34)29-20)23-22(21(30-27)14-16-8-4-3-5-9-16)24(32)31(25(23)33)18-10-6-1-2-7-11-18/h3-5,8-9,12-13,15,18,21-23,30H,1-2,6-7,10-11,14H2,(H,29,34).
What are the key properties of 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 477.99 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5'-chloro-5-cycloheptylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4888154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).