(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C23H22FN3O4 — CID 51690655

IUPAC(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C23H22FN3O4/c1-11-4-3-5-15-18(11)25-22(31)23(15)17-16(19(26-23)12(2)28)20(29)27(21(17)30)10-13-6-8-14(24)9-7-13/h3-9,12,16-17,19,26,28H,10H2,1-2H3,(H,25,31)/t12-,16+,17+,19-,23-/m1/s1
InChIKeyKIQXWIFEPXRZMZ-LHADNUHPSA-N
MW423.44 g/mol
LogP1.44
Rot. Bonds3

About (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 51690655) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID51690655
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCc1cccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21
InChIInChI=1S/C23H22FN3O4/c1-11-4-3-5-15-18(11)25-22(31)23(15)17-16(19(26-23)12(2)28)20(29)27(21(17)30)10-13-6-8-14(24)9-7-13/h3-9,12,16-17,19,26,28H,10H2,1-2H3,(H,25,31)/t12-,16+,17+,19-,23-/m1/s1
InChIKeyKIQXWIFEPXRZMZ-LHADNUHPSA-N
XLogP1.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-6',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 26916034
(1R,3S,3aR,6aS)-7'-chloro-5-[(4-fluorophenyl)methyl]-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 40977359
(1R,3S,3aS,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 162902720
(1R,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-[(2-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690452
(1S,3R,3aR,6aS)-5'-fluoro-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41076674
(1R,3R,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6572920
(1S,3S,3aR,6aS)-5'-chloro-5-[(2-chlorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774883
(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7645410
(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-ethyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163068120
(1R,3R,3aR,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642365
(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-7'-methyl-5-(2-phenylethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51690473
(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-hydroxyethyl]-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98658706

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 51690655) is (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cccc2c1NC(=O)[C@@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21.
What is the InChIKey of (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is KIQXWIFEPXRZMZ-LHADNUHPSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-11-4-3-5-15-18(11)25-22(31)23(15)17-16(19(26-23)12(2)28)20(29)27(21(17)30)10-13-6-8-14(24)9-7-13/h3-9,12,16-17,19,26,28H,10H2,1-2H3,(H,25,31)/t12-,16+,17+,19-,23-/m1/s1.
What are the key properties of (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[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, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1R)-1-hydroxyethyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 51690655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).