(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C24H21ClFN3O3 — CID 51705095

IUPAC(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H21ClFN3O3/c1-11-8-12(2)20-14(9-11)24(23(32)27-20)19-18(17-4-3-7-28(17)24)21(30)29(22(19)31)13-5-6-16(26)15(25)10-13/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,27,32)/t17-,18-,19+,24+/m1/s1
InChIKeyDXTOYFRFQKMZLK-FVJVTNMWSA-N
MW453.90 g/mol
LogP3.53
Rot. Bonds1

About (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 51705095) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione.

Molecular Properties

Compound Name(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID51705095
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C24H21ClFN3O3/c1-11-8-12(2)20-14(9-11)24(23(32)27-20)19-18(17-4-3-7-28(17)24)21(30)29(22(19)31)13-5-6-16(26)15(25)10-13/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,27,32)/t17-,18-,19+,24+/m1/s1
InChIKeyDXTOYFRFQKMZLK-FVJVTNMWSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195171
(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
(3S,3'aS,8'aR,8'bS)-2'-(4-bromophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93052861
(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671558
7-chloro-2'-(4-fluorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4892098
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51554224
(3R,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6356523
(3S,3'aR,8'aR,8'bR)-2'-(4-bromophenyl)-7-chloro-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124799128
(3R,3'aR,8'aR,8'bS)-5-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93122409
[4-[(3R,3'aS,8'aR,8'bS)-5,7-dimethyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 163024760
(3S,3'aR,8'aR,8'bS)-5-chloro-2'-(3,4-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98452576
(3R,3'aS,8'aS,8'bS)-5-bromo-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100845975

Frequently Asked Questions

What is the IUPAC name of (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The IUPAC name of (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 51705095) is (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[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 (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The canonical SMILES for (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is DXTOYFRFQKMZLK-FVJVTNMWSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-11-8-12(2)20-14(9-11)24(23(32)27-20)19-18(17-4-3-7-28(17)24)21(30)29(22(19)31)13-5-6-16(26)15(25)10-13/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,27,32)/t17-,18-,19+,24+/m1/s1.
What are the key properties of (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 453.90 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'aR,8'aR,8'bS)-2'-(3-chloro-4-fluorophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 51705095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).