methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate

C24H22ClN3O5S — CID 6587783

IUPACmethyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C
InChIInChI=1S/C24H22ClN3O5S/c1-10-11(2)34-21(16(10)22(31)33-3)28-19(29)17-15-5-4-8-27(15)24(18(17)20(28)30)13-9-12(25)6-7-14(13)26-23(24)32/h6-7,9,15,17-18H,4-5,8H2,1-3H3,(H,26,32)/t15-,17+,18+,24-/m1/s1
InChIKeyHMGCLYHTDAFRSV-RBBFAFJASA-N
MW499.98 g/mol
LogP3.24
Rot. Bonds2

About methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 6587783) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
PubChem CID6587783
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Namemethyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C
InChIInChI=1S/C24H22ClN3O5S/c1-10-11(2)34-21(16(10)22(31)33-3)28-19(29)17-15-5-4-8-27(15)24(18(17)20(28)30)13-9-12(25)6-7-14(13)26-23(24)32/h6-7,9,15,17-18H,4-5,8H2,1-3H3,(H,26,32)/t15-,17+,18+,24-/m1/s1
InChIKeyHMGCLYHTDAFRSV-RBBFAFJASA-N
XLogP3.24
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3R,3'aS,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 124788720
methyl 2-[(3S,3'aS,8'aS,8'bS)-5-fluoro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 124788721
methyl 2-[(3R,3'aR,8'aS,8'bS)-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate
CID 100905646
(3S,3'aR,8'aR,8'bR)-5-chloro-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 6586918
ethyl 4-[(3R,3'aS,8'aS,8'bS)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
CID 124763090
(3S,3'aR,8'aR,8'bS)-5-chloro-2'-(3,4-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 98452576
[4-[(3S,3'aR,8'aS,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl] acetate
CID 41020564
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(5-chloro-2-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905506
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(3-chloro-4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51554224
(3R,3'aS,8'aS,8'bS)-5-chloro-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100822478
(3R,3'aR,8'aS,8'bS)-5-chloro-2'-(4-chloro-2-methoxy-5-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 100905521
(3S,3'aR,8'aR,8'bS)-2'-(3,5-dichlorophenyl)-5-methylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 93043971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate (CID 6587783) is methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@@H]3C2=O)sc(C)c1C.
What is the InChIKey of methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is HMGCLYHTDAFRSV-RBBFAFJASA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-10-11(2)34-21(16(10)22(31)33-3)28-19(29)17-15-5-4-8-27(15)24(18(17)20(28)30)13-9-12(25)6-7-14(13)26-23(24)32/h6-7,9,15,17-18H,4-5,8H2,1-3H3,(H,26,32)/t15-,17+,18+,24-/m1/s1.
What are the key properties of methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 499.98 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,3'aR,8'aR,8'bR)-5-chloro-1',2,3'-trioxospiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-2'-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 6587783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).