(3S,3'aS,8'aS,8'bS)-5-chloro-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

C24H21ClN4O5 — CID 100823681

IUPAC(3S,3'aS,8'aS,8'bS)-5-chloro-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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O
InChIInChI=1S/C24H21ClN4O5/c1-11-9-14(29(33)34)5-6-16(11)28-21(30)18-17-4-3-7-27(17)24(19(18)22(28)31)15-10-13(25)8-12(2)20(15)26-23(24)32/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,26,32)/t17-,18+,19+,24+/m0/s1
InChIKeyHMBXWFXTMTZORJ-IPRDPGLQSA-N
MW480.91 g/mol
LogP3.30
Rot. Bonds2

About (3S,3'aS,8'aS,8'bS)-5-chloro-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

(3S,3'aS,8'aS,8'bS)-5-chloro-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 (PubChem CID 100823681) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is (3S,3'aS,8'aS,8'bS)-5-chloro-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.

Molecular Properties

Compound Name(3S,3'aS,8'aS,8'bS)-5-chloro-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
PubChem CID100823681
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Name(3S,3'aS,8'aS,8'bS)-5-chloro-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
SMILESCc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O
InChIInChI=1S/C24H21ClN4O5/c1-11-9-14(29(33)34)5-6-16(11)28-21(30)18-17-4-3-7-27(17)24(19(18)22(28)31)15-10-13(25)8-12(2)20(15)26-23(24)32/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,26,32)/t17-,18+,19+,24+/m0/s1
InChIKeyHMBXWFXTMTZORJ-IPRDPGLQSA-N
XLogP3.30
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.30
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'aS,8'aS,8'bS)-5-chloro-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 with MolForge

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Related Compounds

(3R,3'aR,8'aS,8'bS)-5-chloro-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 51554610
(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'aR,8'bS)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93117715
(3R,3'aR,8'aR,8'bR)-5-chloro-2'-(2-methoxy-5-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6354576
(3R,3'aR,8'aS,8'bS)-5-chloro-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 51553924
(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
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 4871887
2'-(2-methoxy-4-nitrophenyl)-5,7-dimethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3941369
(3S,3'aS,8'aS,8'bS)-5-fluoro-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 124818527
(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
(3R,3'aR,8'aR,8'bS)-5-chloro-7-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93122409

Frequently Asked Questions

What is the IUPAC name of (3S,3'aS,8'aS,8'bS)-5-chloro-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?
The IUPAC name of (3S,3'aS,8'aS,8'bS)-5-chloro-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 100823681) is (3S,3'aS,8'aS,8'bS)-5-chloro-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.
What is the SMILES notation for (3S,3'aS,8'aS,8'bS)-5-chloro-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?
The canonical SMILES for (3S,3'aS,8'aS,8'bS)-5-chloro-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 is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O.
What is the InChIKey of (3S,3'aS,8'aS,8'bS)-5-chloro-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?
The InChIKey is HMBXWFXTMTZORJ-IPRDPGLQSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-11-9-14(29(33)34)5-6-16(11)28-21(30)18-17-4-3-7-27(17)24(19(18)22(28)31)15-10-13(25)8-12(2)20(15)26-23(24)32/h5-6,8-10,17-19H,3-4,7H2,1-2H3,(H,26,32)/t17-,18+,19+,24+/m0/s1.
What are the key properties of (3S,3'aS,8'aS,8'bS)-5-chloro-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?
(3S,3'aS,8'aS,8'bS)-5-chloro-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 has a molecular weight of 480.91 g/mol, XLogP of 3.30, 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'aS,8'bS)-5-chloro-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 is sourced from PubChem (CID 100823681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).