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

C24H23N3O5S — CID 100905646

IUPACmethyl 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
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4ccccc42)N2CCC[C@@H]32)sc(C)c1C
InChIInChI=1S/C24H23N3O5S/c1-11-12(2)33-21(16(11)22(30)32-3)27-19(28)17-15-9-6-10-26(15)24(18(17)20(27)29)13-7-4-5-8-14(13)25-23(24)31/h4-5,7-8,15,17-18H,6,9-10H2,1-3H3,(H,25,31)/t15-,17+,18-,24-/m0/s1
InChIKeyLZUHYDOVCBGFSW-DAKPEJIASA-N
MW465.53 g/mol
LogP2.58
Rot. Bonds2

About 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

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 (PubChem CID 100905646) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID100905646
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Namemethyl 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
SMILESCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4ccccc42)N2CCC[C@@H]32)sc(C)c1C
InChIInChI=1S/C24H23N3O5S/c1-11-12(2)33-21(16(11)22(30)32-3)27-19(28)17-15-9-6-10-26(15)24(18(17)20(27)29)13-7-4-5-8-14(13)25-23(24)31/h4-5,7-8,15,17-18H,6,9-10H2,1-3H3,(H,25,31)/t15-,17+,18-,24-/m0/s1
InChIKeyLZUHYDOVCBGFSW-DAKPEJIASA-N
XLogP2.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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-[(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
2'-(4-methylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 3728398
(3S,3'aR,8'bS)-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 101361956
(3S,3'aR,8'aR,8'bS)-2'-(2,6-dimethylphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51663138
(3S,3'aR,8'aR,8'bS)-2'-(4-fluorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7347176
2'-(3,4-dimethoxyphenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 5301416
(3R,3'aS,8'aR,8'bS)-2'-(4-bromophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 162925447
(3'aS,8'aS,8'bR)-2'-(4-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 10894816
(3R,3'aS,8'aR,8'bS)-5-methyl-2'-phenylspiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 51671633
(3S,3'aR,8'aS,8'bS)-2'-(2-chlorophenyl)spiro[1H-indole-3,4'-3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
CID 7088513

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C(=O)Nc4ccccc42)N2CCC[C@@H]32)sc(C)c1C.
What is the InChIKey of 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?
The InChIKey is LZUHYDOVCBGFSW-DAKPEJIASA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-11-12(2)33-21(16(11)22(30)32-3)27-19(28)17-15-9-6-10-26(15)24(18(17)20(27)29)13-7-4-5-8-14(13)25-23(24)31/h4-5,7-8,15,17-18H,6,9-10H2,1-3H3,(H,25,31)/t15-,17+,18-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.53 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100905646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).