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

C23H18Cl2N4O5 — CID 98507912

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

(3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 98507912) has the molecular formula C23H18Cl2N4O5 and a molecular weight of 501.33 g/mol. Its IUPAC name is (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• PubChem CID: 98507912
• Molecular Formula: C23H18Cl2N4O5
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.07
• IUPAC Name: (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• SMILES: Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21
• InChI: InChI=1S/C23H18Cl2N4O5/c1-10-13(24)6-5-12-19(10)26-22(32)23(12)18-17(16-3-2-8-27(16)23)20(30)28(21(18)31)15-7-4-11(29(33)34)9-14(15)25/h4-7,9,16-18H,2-3,8H2,1H3,(H,26,32)/t16-,17-,18-,23-/m1/s1
• InChIKey: YWNCDVPSHHKFET-YTSMVRMISA-N
• XLogP: 3.64
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 98507912) is (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21.

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

The InChIKey is YWNCDVPSHHKFET-YTSMVRMISA-N. The full InChI is InChI=1S/C23H18Cl2N4O5/c1-10-13(24)6-5-12-19(10)26-22(32)23(12)18-17(16-3-2-8-27(16)23)20(30)28(21(18)31)15-7-4-11(29(33)34)9-14(15)25/h4-7,9,16-18H,2-3,8H2,1H3,(H,26,32)/t16-,17-,18-,23-/m1/s1.

What are the key properties of (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?

(3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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 501.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'aS,8'aR,8'bS)-6-chloro-2'-(2-chloro-4-nitrophenyl)-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 98507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).