(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

C25H24ClN3O4 — CID 41020595

IUPAC(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C25H24ClN3O4/c1-3-27-16-8-5-4-7-15(16)25(24(27)32)21-20(17-9-6-12-28(17)25)22(30)29(23(21)31)18-13-14(26)10-11-19(18)33-2/h4-5,7-8,10-11,13,17,20-21H,3,6,9,12H2,1-2H3/t17-,20-,21+,25-/m1/s1
InChIKeyYYPVCPVJHWPEMG-CCIIEHSASA-N
MW465.94 g/mol
LogP3.19
Rot. Bonds3

About (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione

(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (PubChem CID 41020595) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
PubChem CID41020595
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
SMILESCCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12
InChIInChI=1S/C25H24ClN3O4/c1-3-27-16-8-5-4-7-15(16)25(24(27)32)21-20(17-9-6-12-28(17)25)22(30)29(23(21)31)18-13-14(26)10-11-19(18)33-2/h4-5,7-8,10-11,13,17,20-21H,3,6,9,12H2,1-2H3/t17-,20-,21+,25-/m1/s1
InChIKeyYYPVCPVJHWPEMG-CCIIEHSASA-N
XLogP3.19
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione with MolForge

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Related Compounds

(3aR,4R,8aR,8bS)-1'-ethyl-2-(2-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98195779
(3aS,4S,8aR,8bS)-1'-ethyl-2-(5-methoxy-2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 93115567
(3aR,4R,8aR,8bR)-1'-ethyl-2-naphthalen-1-ylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6354387
(3aS,4R,8aR,8bS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98450560
(3aR,4R,8aR,8bR)-2-(3-bromophenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 6357940
(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
(3aR,4R,8aS,8bR)-1'-ethyl-2-(2-methyl-5-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124816221
(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
(3aS,4S,8aS,8bS)-1'-benzyl-2-(4-chlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 124771144
(3aS,4R,8aR,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 41035053
(3aR,4R,8aS,8bS)-1'-ethyl-2-(4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26897180
(3aR,4R,8aR,8bR)-2-(3-chlorophenyl)-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 26314582

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The IUPAC name of (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione (CID 41020595) is (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione.
What is the SMILES notation for (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The canonical SMILES for (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is CCN1C(=O)[C@@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3OC)C(=O)[C@@H]1[C@H]1CCCN12.
What is the InChIKey of (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
The InChIKey is YYPVCPVJHWPEMG-CCIIEHSASA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-3-27-16-8-5-4-7-15(16)25(24(27)32)21-20(17-9-6-12-28(17)25)22(30)29(23(21)31)18-13-14(26)10-11-19(18)33-2/h4-5,7-8,10-11,13,17,20-21H,3,6,9,12H2,1-2H3/t17-,20-,21+,25-/m1/s1.
What are the key properties of (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione?
(3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione has a molecular weight of 465.94 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bS)-2-(5-chloro-2-methoxyphenyl)-1'-ethylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione is sourced from PubChem (CID 41020595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).