(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

C23H19Cl2N3O3 — CID 93043971

IUPAC(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
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C23H19Cl2N3O3/c1-11-4-5-16-15(7-11)23(22(31)26-16)19-18(17-3-2-6-27(17)23)20(29)28(21(19)30)14-9-12(24)8-13(25)10-14/h4-5,7-10,17-19H,2-3,6H2,1H3,(H,26,31)/t17-,18-,19+,23-/m1/s1
InChIKeyVGEHIZAWOWIWDW-CROMWVBPSA-N
MW456.33 g/mol
LogP3.73
Rot. Bonds1

About (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

(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 (PubChem CID 93043971) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93043971
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name(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
SMILESCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C23H19Cl2N3O3/c1-11-4-5-16-15(7-11)23(22(31)26-16)19-18(17-3-2-6-27(17)23)20(29)28(21(19)30)14-9-12(24)8-13(25)10-14/h4-5,7-10,17-19H,2-3,6H2,1H3,(H,26,31)/t17-,18-,19+,23-/m1/s1
InChIKeyVGEHIZAWOWIWDW-CROMWVBPSA-N
XLogP3.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.73
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'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 with MolForge

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Related Compounds

(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'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
(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
(3S,3'aR,8'aS,8'bR)-5-methyl-2'-naphthalen-2-ylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124860167
2'-(4-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4239743
(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'bR)-5-chloro-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6586918
(3R,3'aS,8'aR,8'bS)-5-methyl-2'-(4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93115525
(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'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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (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?
The InChIKey is VGEHIZAWOWIWDW-CROMWVBPSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-11-4-5-16-15(7-11)23(22(31)26-16)19-18(17-3-2-6-27(17)23)20(29)28(21(19)30)14-9-12(24)8-13(25)10-14/h4-5,7-10,17-19H,2-3,6H2,1H3,(H,26,31)/t17-,18-,19+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.33 g/mol, XLogP of 3.73, 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'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 is sourced from PubChem (CID 93043971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).