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

C24H22ClN3O3 — CID 5389991

IUPAC(3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C24H22ClN3O3/c1-13-10-15(25)11-16-20(13)26-23(31)24(16)19-18(17-8-5-9-28(17)24)21(29)27(22(19)30)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17-19H,5,8-9,12H2,1H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
InChIKeyKPCDIXZQWAGUSI-UAKAABGRSA-N
MW435.91 g/mol
LogP3.08
Rot. Bonds2

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

(3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 5389991) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID5389991
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name(3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIInChI=1S/C24H22ClN3O3/c1-13-10-15(25)11-16-20(13)26-23(31)24(16)19-18(17-8-5-9-28(17)24)21(29)27(22(19)30)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17-19H,5,8-9,12H2,1H3,(H,26,31)/t17-,18+,19-,24+/m0/s1
InChIKeyKPCDIXZQWAGUSI-UAKAABGRSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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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Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 5389991) is (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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'aS,8'bS)-2'-benzyl-5-chloro-7-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'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is KPCDIXZQWAGUSI-UAKAABGRSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-13-10-15(25)11-16-20(13)26-23(31)24(16)19-18(17-8-5-9-28(17)24)21(29)27(22(19)30)12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17-19H,5,8-9,12H2,1H3,(H,26,31)/t17-,18+,19-,24+/m0/s1.
What are the key properties of (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
(3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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 435.91 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aS,8'bS)-2'-benzyl-5-chloro-7-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 5389991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).