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

C24H21Cl2N3O3 — CID 124769778

IUPAC(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C24H21Cl2N3O3/c1-11-9-13-20(15(26)10-11)27-23(32)24(13)19-18(17-7-4-8-28(17)24)21(30)29(22(19)31)16-6-3-5-14(25)12(16)2/h3,5-6,9-10,17-19H,4,7-8H2,1-2H3,(H,27,32)/t17-,18+,19+,24-/m1/s1
InChIKeyCBLIVWJSXAKKQY-XMODTWTHSA-N
MW470.36 g/mol
LogP4.04
Rot. Bonds1

About (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 124769778) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID124769778
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name(3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C24H21Cl2N3O3/c1-11-9-13-20(15(26)10-11)27-23(32)24(13)19-18(17-7-4-8-28(17)24)21(30)29(22(19)31)16-6-3-5-14(25)12(16)2/h3,5-6,9-10,17-19H,4,7-8H2,1-2H3,(H,27,32)/t17-,18+,19+,24-/m1/s1
InChIKeyCBLIVWJSXAKKQY-XMODTWTHSA-N
XLogP4.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.04
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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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

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
methyl 2-(7-chloro-5-methyl-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl)benzoate
CID 4835139
(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
(3S,3'aS,8'aS,8'bS)-2'-(3-chloro-2-methylphenyl)-5-fluorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124792517
(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
7-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4836534
7-chloro-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 4859539
(3R,3'aR,8'aS,8'bS)-7-chloro-2'-(2-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51555673
(3R,3'aR,8'aS,8'bR)-6-chloro-2'-(3-chlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124859800
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(2,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195648
(3R,3'aS,8'aS,8'bS)-7-chloro-2'-(2,5-dichlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100824687
(3R,3'aR,8'aR,8'bS)-6-chloro-2'-(3,5-dichlorophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98195376

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 124769778) is (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is CBLIVWJSXAKKQY-XMODTWTHSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-11-9-13-20(15(26)10-11)27-23(32)24(13)19-18(17-7-4-8-28(17)24)21(30)29(22(19)31)16-6-3-5-14(25)12(16)2/h3,5-6,9-10,17-19H,4,7-8H2,1-2H3,(H,27,32)/t17-,18+,19+,24-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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 470.36 g/mol, XLogP of 4.04, 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'bR)-7-chloro-2'-(3-chloro-2-methylphenyl)-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 124769778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).