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

C23H22FN3O4 — CID 4900016

IUPAC1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(F)cc43)C2C1=O
InChIInChI=1S/C23H22FN3O4/c1-31-10-9-27-20(28)18-17(11-13-5-3-2-4-6-13)26-23(19(18)21(27)29)15-12-14(24)7-8-16(15)25-22(23)30/h2-8,12,17-19,26H,9-11H2,1H3,(H,25,30)
InChIKeyKMHFBXBAEGQZNZ-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.44
Rot. Bonds5

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

1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 4900016) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID4900016
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(F)cc43)C2C1=O
InChIInChI=1S/C23H22FN3O4/c1-31-10-9-27-20(28)18-17(11-13-5-3-2-4-6-13)26-23(19(18)21(27)29)15-12-14(24)7-8-16(15)25-22(23)30/h2-8,12,17-19,26H,9-11H2,1H3,(H,25,30)
InChIKeyKMHFBXBAEGQZNZ-UHFFFAOYSA-N
XLogP1.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40986649
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
3-[(1S,3R,3aS,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 7641596
(1S,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7646175
5'-fluoro-1-(1H-indol-3-ylmethyl)-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4970399
(1R,3S,3aR,6aS)-1-benzyl-5-(3-methoxypropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910077
2-[(1R,3R,3aR,6aS)-5'-fluoro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
CID 11910033
(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7643232
(1S,3S,3aR,6aS)-5'-fluoro-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 40986754
5'-fluoro-1-(1-hydroxyethyl)-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4896502
(1S,3S,3aS,6aS)-1-benzyl-5'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162926820
3-[5'-fluoro-2',4,6-trioxo-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 4902071

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5'-fluoro-5-(2-methoxyethyl)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'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 4900016) is 1-benzyl-5'-fluoro-5-(2-methoxyethyl)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'-fluoro-5-(2-methoxyethyl)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'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCN1C(=O)C2C(Cc3ccccc3)NC3(C(=O)Nc4ccc(F)cc43)C2C1=O.
What is the InChIKey of 1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KMHFBXBAEGQZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-31-10-9-27-20(28)18-17(11-13-5-3-2-4-6-13)26-23(19(18)21(27)29)15-12-14(24)7-8-16(15)25-22(23)30/h2-8,12,17-19,26H,9-11H2,1H3,(H,25,30).
What are the key properties of 1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 423.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5'-fluoro-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 4900016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).