(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

C29H24ClN3O3 — CID 124771144

IUPAC(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
SMILESO=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O3/c30-19-12-14-20(15-13-19)33-26(34)24-23-11-6-16-32(23)29(25(24)27(33)35)21-9-4-5-10-22(21)31(28(29)36)17-18-7-2-1-3-8-18/h1-5,7-10,12-15,23-25H,6,11,16-17H2/t23-,24+,25+,29+/m0/s1
InChIKeyGHNGAUZSLLTQRK-GYKHTSFTSA-N
MW497.98 g/mol
LogP4.37
Rot. Bonds3

About (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

(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 (PubChem CID 124771144) has the molecular formula C29H24ClN3O3 and a molecular weight of 497.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124771144
Molecular FormulaC29H24ClN3O3
Molecular Weight497.98 g/mol
Exact Mass497.15
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C29H24ClN3O3/c30-19-12-14-20(15-13-19)33-26(34)24-23-11-6-16-32(23)29(25(24)27(33)35)21-9-4-5-10-22(21)31(28(29)36)17-18-7-2-1-3-8-18/h1-5,7-10,12-15,23-25H,6,11,16-17H2/t23-,24+,25+,29+/m0/s1
InChIKeyGHNGAUZSLLTQRK-GYKHTSFTSA-N
XLogP4.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3aS,4S,8aR,8bS)-1'-benzyl-2-[3-(trifluoromethyl)phenyl]spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 98076307
(3aR,4S,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353048
(3aR,4R,8aR,8bS)-2-phenyl-1'-prop-2-enylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 7353045
(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
(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
(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
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
(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
(7R)-1'-benzyl-4-(4-fluorophenyl)spiro[4,8,9-triazatricyclo[6.3.0.02,6]undecane-7,3'-indole]-2',3,5,10-tetrone
CID 132505467
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is GHNGAUZSLLTQRK-GYKHTSFTSA-N. The full InChI is InChI=1S/C29H24ClN3O3/c30-19-12-14-20(15-13-19)33-26(34)24-23-11-6-16-32(23)29(25(24)27(33)35)21-9-4-5-10-22(21)31(28(29)36)17-18-7-2-1-3-8-18/h1-5,7-10,12-15,23-25H,6,11,16-17H2/t23-,24+,25+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.98 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124771144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).