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

C26H26ClN3O4 — CID 93116518

IUPAC(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C26H26ClN3O4/c1-12-8-14(3)22-15(9-12)26(25(33)28-22)21-20(17-6-5-7-29(17)26)23(31)30(24(21)32)18-10-13(2)16(27)11-19(18)34-4/h8-11,17,20-21H,5-7H2,1-4H3,(H,28,33)/t17-,20-,21-,26-/m1/s1
InChIKeyUJPDBNVSNRGNTJ-VLTRPUBQSA-N
MW479.96 g/mol
LogP3.71
Rot. Bonds2

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

(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 93116518) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID93116518
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C26H26ClN3O4/c1-12-8-14(3)22-15(9-12)26(25(33)28-22)21-20(17-6-5-7-29(17)26)23(31)30(24(21)32)18-10-13(2)16(27)11-19(18)34-4/h8-11,17,20-21H,5-7H2,1-4H3,(H,28,33)/t17-,20-,21-,26-/m1/s1
InChIKeyUJPDBNVSNRGNTJ-VLTRPUBQSA-N
XLogP3.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[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

(3S,3'aS,8'aS,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770620
2'-(4-chloro-2-methoxy-5-methylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4888660
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(4-chloro-2-methoxy-5-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905521
(3S,3'aS,8'aS,8'bS)-7-chloro-2'-(5-chloro-2-methoxyphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124797003
2'-(2-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3941369
2'-(2-bromo-4-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5221946
(3S,3'aS,8'aR,8'bS)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93117715
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354576
(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'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
(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(5-chloro-2-methoxyphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 92507487
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 93116518) is (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O.
What is the InChIKey of (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 UJPDBNVSNRGNTJ-VLTRPUBQSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-12-8-14(3)22-15(9-12)26(25(33)28-22)21-20(17-6-5-7-29(17)26)23(31)30(24(21)32)18-10-13(2)16(27)11-19(18)34-4/h8-11,17,20-21H,5-7H2,1-4H3,(H,28,33)/t17-,20-,21-,26-/m1/s1.
What are the key properties of (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 479.96 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aS,8'aR,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-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 93116518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).