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

C25H24N4O5 — CID 40983770

IUPAC(3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C25H24N4O5/c1-12-9-10-15-21(13(12)2)26-24(32)25(15)20-19(18-8-5-11-27(18)25)22(30)28(23(20)31)16-6-4-7-17(14(16)3)29(33)34/h4,6-7,9-10,18-20H,5,8,11H2,1-3H3,(H,26,32)/t18-,19-,20+,25-/m1/s1
InChIKeySAEDGDGIBNELAE-MVOHMCPASA-N
MW460.49 g/mol
LogP2.95
Rot. Bonds2

About (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (PubChem CID 40983770) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
PubChem CID40983770
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name(3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
SMILESCc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21
InChIInChI=1S/C25H24N4O5/c1-12-9-10-15-21(13(12)2)26-24(32)25(15)20-19(18-8-5-11-27(18)25)22(30)28(23(20)31)16-6-4-7-17(14(16)3)29(33)34/h4,6-7,9-10,18-20H,5,8,11H2,1-3H3,(H,26,32)/t18-,19-,20+,25-/m1/s1
InChIKeySAEDGDGIBNELAE-MVOHMCPASA-N
XLogP2.95
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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

(3R,3'aR,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 2041025
(3S,3'aS,8'aS,8'bS)-6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 26899348
6,7-dimethyl-2'-(2-methyl-5-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4921328
2'-(2-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3830490
(3R,3'aR,8'aR,8'bS)-2'-(2-methoxy-4-nitrophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41030242
2'-(4-bromophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4898556
(3R,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100882994
(3R,3'aR,8'aR,8'bS)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41033692
(3R,3'aR,8'aS,8'bR)-2'-(2,4-dichlorophenyl)-6,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124827721
(3S,3'aR,8'aR,8'bS)-7-methyl-2'-(2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41001657
(3S,3'aS,8'aS,8'bS)-7-chloro-2'-(5-methoxy-2-methyl-4-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124818771
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione (CID 40983770) is (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCCN21.
What is the InChIKey of (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione?
The InChIKey is SAEDGDGIBNELAE-MVOHMCPASA-N. The full InChI is InChI=1S/C25H24N4O5/c1-12-9-10-15-21(13(12)2)26-24(32)25(15)20-19(18-8-5-11-27(18)25)22(30)28(23(20)31)16-6-4-7-17(14(16)3)29(33)34/h4,6-7,9-10,18-20H,5,8,11H2,1-3H3,(H,26,32)/t18-,19-,20+,25-/m1/s1.
What are the key properties of (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[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)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione has a molecular weight of 460.49 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,8'aR,8'bS)-6,7-dimethyl-2'-(2-methyl-3-nitrophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione is sourced from PubChem (CID 40983770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).