(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H23N3O4 — CID 40916581

IUPAC(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C19H23N3O4/c1-9-7-10(2)15-12(8-9)19(18(25)20-15)14-13(11(3)21-19)16(23)22(17(14)24)5-6-26-4/h7-8,11,13-14,21H,5-6H2,1-4H3,(H,20,25)/t11-,13+,14+,19-/m0/s1
InChIKeyRZAJZQDWKRVDQO-BPATVMIZSA-N
MW357.41 g/mol
LogP0.69
Rot. Bonds3

About (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 40916581) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID40916581
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCOCCN1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O
InChIInChI=1S/C19H23N3O4/c1-9-7-10(2)15-12(8-9)19(18(25)20-15)14-13(11(3)21-19)16(23)22(17(14)24)5-6-26-4/h7-8,11,13-14,21H,5-6H2,1-4H3,(H,20,25)/t11-,13+,14+,19-/m0/s1
InChIKeyRZAJZQDWKRVDQO-BPATVMIZSA-N
XLogP0.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

5-(2-methoxyethyl)-1,6',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 4974838
(1S,3R,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 41029285
(1S,3S,3aR,6aS)-1-[(4-hydroxyphenyl)methyl]-5-(2-methoxyethyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3S,3aR,6aS)-1-[(1R)-1-hydroxyethyl]-5-(3-methoxypropyl)-5',7'-dimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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(1S,3S,3aR,6aS)-5'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7642197
(1R,3R,3aS,6aS)-7'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124774748
(1R,3S,3aR,6aS)-5'-chloro-1-[(1S)-1-hydroxyethyl]-5-(2-methoxyethyl)-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655480
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CID 7640676
(1R,3R,3aR,6aS)-7'-chloro-1-[(1R)-1-hydroxyethyl]-5-(2-methoxyethyl)-5'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
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CID 26883275

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 40916581) is (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCN1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O.
What is the InChIKey of (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is RZAJZQDWKRVDQO-BPATVMIZSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-9-7-10(2)15-12(8-9)19(18(25)20-15)14-13(11(3)21-19)16(23)22(17(14)24)5-6-26-4/h7-8,11,13-14,21H,5-6H2,1-4H3,(H,20,25)/t11-,13+,14+,19-/m0/s1.
What are the key properties of (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 357.41 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aS)-5-(2-methoxyethyl)-1,5',7'-trimethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 40916581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).