1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C28H23N3O5 — CID 4835154

IUPAC1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H23N3O5/c32-25-23-20(14-16-6-2-1-3-7-16)30-28(18-8-4-5-9-19(18)29-27(28)34)24(23)26(33)31(25)17-10-11-21-22(15-17)36-13-12-35-21/h1-11,15,20,23-24,30H,12-14H2,(H,29,34)
InChIKeyRLHWBSSYCMUDNB-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.63
Rot. Bonds3

About 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4835154) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4835154
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESO=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H23N3O5/c32-25-23-20(14-16-6-2-1-3-7-16)30-28(18-8-4-5-9-19(18)29-27(28)34)24(23)26(33)31(25)17-10-11-21-22(15-17)36-13-12-35-21/h1-11,15,20,23-24,30H,12-14H2,(H,29,34)
InChIKeyRLHWBSSYCMUDNB-UHFFFAOYSA-N
XLogP2.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4835154) is 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[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-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is O=C1C2C(Cc3ccccc3)NC3(C(=O)Nc4ccccc43)C2C(=O)N1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is RLHWBSSYCMUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c32-25-23-20(14-16-6-2-1-3-7-16)30-28(18-8-4-5-9-19(18)29-27(28)34)24(23)26(33)31(25)17-10-11-21-22(15-17)36-13-12-35-21/h1-11,15,20,23-24,30H,12-14H2,(H,29,34).
What are the key properties of 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 481.51 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4835154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).