(3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

C20H22ClN3O3 — CID 11910211

About (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 11910211) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 11910211
• Molecular Formula: C20H22ClN3O3
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.13
• IUPAC Name: (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: CC[C@H](C)N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
• InChI: InChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27)/t10-,13+,14+,15-,20+/m0/s1
• InChIKey: BMBGYCLIDWPTEJ-QVFLCRFESA-N
• XLogP: 2.37
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 11910211) is (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is CC[C@H](C)N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O.

What is the InChIKey of (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

The InChIKey is BMBGYCLIDWPTEJ-QVFLCRFESA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27)/t10-,13+,14+,15-,20+/m0/s1.

What are the key properties of (3S,3'aR,8'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[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'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 387.87 g/mol, XLogP of 2.37, 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'aR,8'bS)-2'-[(2S)-butan-2-yl]-7-chlorospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 11910211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).