(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

C24H21ClN4O6 — CID 124818771

IUPAC(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
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN4O6/c1-11-9-16(29(33)34)17(35-2)10-15(11)28-21(30)18-14-7-4-8-27(14)24(19(18)22(28)31)12-5-3-6-13(25)20(12)26-23(24)32/h3,5-6,9-10,14,18-19H,4,7-8H2,1-2H3,(H,26,32)/t14-,18+,19+,24+/m0/s1
InChIKeyZMTLKOZTVDKFKY-KSTZOCBDSA-N
MW496.91 g/mol
LogP3.00
Rot. Bonds3

About (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

(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 (PubChem CID 124818771) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124818771
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name(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
SMILESCOc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21ClN4O6/c1-11-9-16(29(33)34)17(35-2)10-15(11)28-21(30)18-14-7-4-8-27(14)24(19(18)22(28)31)12-5-3-6-13(25)20(12)26-23(24)32/h3,5-6,9-10,14,18-19H,4,7-8H2,1-2H3,(H,26,32)/t14-,18+,19+,24+/m0/s1
InChIKeyZMTLKOZTVDKFKY-KSTZOCBDSA-N
XLogP3.00
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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 with MolForge

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Related Compounds

(3R,3'aR,8'aR,8'bR)-7-ethyl-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 124770566
(3R,3'aR,8'aS,8'bS)-7-ethyl-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 26903683
(3R,3'aS,8'aS,8'bS)-5-fluoro-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 124816661
(3S,3'aS,8'aS,8'bS)-2'-(4-chloro-2-methoxy-5-methylphenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 124770620
(3aS,4S,8aR,8bS)-1'-ethyl-2-(5-methoxy-2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,3'-indole]-1,2',3-trione
CID 93115567
(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)-6-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 124790525
(3R,3'aS,8'aR,8'bS)-6-chloro-2'-(2-methoxy-4-nitrophenyl)-7-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 41032379
(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'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
2'-(4-chloro-2-methoxy-5-methylphenyl)-7-ethylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 4888660
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is ZMTLKOZTVDKFKY-KSTZOCBDSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-11-9-16(29(33)34)17(35-2)10-15(11)28-21(30)18-14-7-4-8-27(14)24(19(18)22(28)31)12-5-3-6-13(25)20(12)26-23(24)32/h3,5-6,9-10,14,18-19H,4,7-8H2,1-2H3,(H,26,32)/t14-,18+,19+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.91 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124818771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).