2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione

C25H18N2O3 — CID 142745047

IUPAC2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
SMILESO=C1NC2(c3ccccc31)c1ccccc1C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C25H18N2O3/c28-22-17-11-5-7-13-19(17)25(26-22)18-12-6-4-10-16(18)20-21(25)24(30)27(23(20)29)14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,26,28)
InChIKeyJREKQGRBTDJXQV-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.96
Rot. Bonds2

About 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione

2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione (PubChem CID 142745047) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione.

Molecular Properties

Compound Name2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
PubChem CID142745047
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
SMILESO=C1NC2(c3ccccc31)c1ccccc1C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C25H18N2O3/c28-22-17-11-5-7-13-19(17)25(26-22)18-12-6-4-10-16(18)20-21(25)24(30)27(23(20)29)14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,26,28)
InChIKeyJREKQGRBTDJXQV-UHFFFAOYSA-N
XLogP2.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2'-methylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745066
2'-cyclohexylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione
CID 142745046
17-benzyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2872928
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
(3S,3aR,6aR)-1'-benzyl-5-phenyl-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850755
(1R,3S,3aR,6aS)-5-benzyl-1-(2-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7127424
(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40775251
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(3S,3aR,6aR)-1'-benzyl-5-(4-fluorophenyl)-1-sulfanylidenespiro[3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
CID 132850756
(15R,19R)-17-benzyl-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126228604

Frequently Asked Questions

What is the IUPAC name of 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione?
The IUPAC name of 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione (CID 142745047) is 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione.
What is the SMILES notation for 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione?
The canonical SMILES for 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione is O=C1NC2(c3ccccc31)c1ccccc1C1C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione?
The InChIKey is JREKQGRBTDJXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c28-22-17-11-5-7-13-19(17)25(26-22)18-12-6-4-10-16(18)20-21(25)24(30)27(23(20)29)14-15-8-2-1-3-9-15/h1-13,20-21H,14H2,(H,26,28).
What are the key properties of 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione?
2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione has a molecular weight of 394.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzylspiro[2H-isoindole-3,4'-3a,8b-dihydroindeno[1,2-c]pyrrole]-1,1',3'-trione is sourced from PubChem (CID 142745047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).