(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H19ClF3N3O3 — CID 124859492

IUPAC(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C24H19ClF3N3O3/c1-11-4-7-15-13(9-11)23(22(34)29-15)19-18(16-3-2-8-30(16)23)20(32)31(21(19)33)17-10-12(24(26,27)28)5-6-14(17)25/h4-7,9-10,16,18-19H,2-3,8H2,1H3,(H,29,34)/t16-,18+,19+,23-/m1/s1
InChIKeyANFRBLULAUNXFI-ZQDYSYBYSA-N
MW489.88 g/mol
LogP4.10
Rot. Bonds1

About (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124859492) has the molecular formula C24H19ClF3N3O3 and a molecular weight of 489.88 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124859492
Molecular FormulaC24H19ClF3N3O3
Molecular Weight489.88 g/mol
Exact Mass489.11
IUPAC Name(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C24H19ClF3N3O3/c1-11-4-7-15-13(9-11)23(22(34)29-15)19-18(16-3-2-8-30(16)23)20(32)31(21(19)33)17-10-12(24(26,27)28)5-6-14(17)25/h4-7,9-10,16,18-19H,2-3,8H2,1H3,(H,29,34)/t16-,18+,19+,23-/m1/s1
InChIKeyANFRBLULAUNXFI-ZQDYSYBYSA-N
XLogP4.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

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Related Compounds

(3R,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354432
5-methyl-2'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3982569
(3S,3'aR,8'aR,8'bR)-2'-(2,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6570735
(3S,3'aR,8'aS,8'bS)-2'-(2,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 11875663
(3S,3'aR,8'aR,8'bS)-2'-(3,5-dichlorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93043971
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6357868
(3R,3'aS,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 40937105
(3R,3'aR,8'aR,8'bR)-2'-(2-bromo-4-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6358521
(3S,3'aR,8'aR,8'bR)-2'-(2-bromophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859761
(3R,3'aS,8'aR,8'bS)-5-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671633
(3R,3'aS,8'aR,8'bS)-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507258
(3S,3'aR,8'aS,8'bR)-2'-(3,4-dimethylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124774221

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124859492) is (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.
What is the SMILES notation for (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is ANFRBLULAUNXFI-ZQDYSYBYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O3/c1-11-4-7-15-13(9-11)23(22(34)29-15)19-18(16-3-2-8-30(16)23)20(32)31(21(19)33)17-10-12(24(26,27)28)5-6-14(17)25/h4-7,9-10,16,18-19H,2-3,8H2,1H3,(H,29,34)/t16-,18+,19+,23-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 489.88 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aR,8'bR)-2'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 124859492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).