(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C24H25FN3O3+ — CID 11910602

IUPAC(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24FN3O3/c1-2-3-11-28-21(29)19-18(12-14-7-5-4-6-8-14)27-24(20(19)22(28)30)16-13-15(25)9-10-17(16)26-23(24)31/h4-10,13,18-20,27H,2-3,11-12H2,1H3,(H,26,31)/p+1/t18-,19+,20-,24+/m0/s1
InChIKeyOUGPTFWFPRWBPP-CMCWBKRRSA-O
MW422.48 g/mol
LogP1.56
Rot. Bonds5

About (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11910602) has the molecular formula C24H25FN3O3+ and a molecular weight of 422.48 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID11910602
Molecular FormulaC24H25FN3O3+
Molecular Weight422.48 g/mol
Exact Mass422.19
IUPAC Name(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
InChIInChI=1S/C24H24FN3O3/c1-2-3-11-28-21(29)19-18(12-14-7-5-4-6-8-14)27-24(20(19)22(28)30)16-13-15(25)9-10-17(16)26-23(24)31/h4-10,13,18-20,27H,2-3,11-12H2,1H3,(H,26,31)/p+1/t18-,19+,20-,24+/m0/s1
InChIKeyOUGPTFWFPRWBPP-CMCWBKRRSA-O
XLogP1.56
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 11910602) is (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is OUGPTFWFPRWBPP-CMCWBKRRSA-O. The full InChI is InChI=1S/C24H24FN3O3/c1-2-3-11-28-21(29)19-18(12-14-7-5-4-6-8-14)27-24(20(19)22(28)30)16-13-15(25)9-10-17(16)26-23(24)31/h4-10,13,18-20,27H,2-3,11-12H2,1H3,(H,26,31)/p+1/t18-,19+,20-,24+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 422.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-1-benzyl-5-butyl-5'-fluorospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11910602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).