(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C16H17N3O3 — CID 11878598

IUPAC(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C16H17N3O3/c1-3-19-13(20)11-8(2)18-16(12(11)14(19)21)9-6-4-5-7-10(9)17-15(16)22/h4-8,11-12,18H,3H2,1-2H3,(H,17,22)/t8-,11+,12-,16+/m0/s1
InChIKeyQKIYMDNBGNAZDY-PCUBFUGWSA-N
MW299.33 g/mol
LogP0.45
Rot. Bonds1

About (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 11878598) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID11878598
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C16H17N3O3/c1-3-19-13(20)11-8(2)18-16(12(11)14(19)21)9-6-4-5-7-10(9)17-15(16)22/h4-8,11-12,18H,3H2,1-2H3,(H,17,22)/t8-,11+,12-,16+/m0/s1
InChIKeyQKIYMDNBGNAZDY-PCUBFUGWSA-N
XLogP0.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[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

(1S,3R,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 99981903
(1R,3S,3aR,6aR)-5-[(4-methoxyphenyl)methyl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 163045474
(1R,3S,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 11910171
(1R,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51555096
(1S,3S,3aS,6aS)-1-methyl-5-(4-methylphenyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7506233
(1R,3S,3aR,6aS)-5-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98655532
(1S,3R,3aR,6aR)-5-(3-fluorophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 6351191
5-(3-bromophenyl)-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 3572267
(1R,3R,3aR,6aS)-1-propan-2-yl-5-prop-2-enylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 92506655
(1R,3R,3aR,6aS)-5-benzyl-1-[(2R)-butan-2-yl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7094058
N-[4-[(1S,3R,3aS,6aS)-1-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 26518462
3-[(1S,3R,3aR,6aS)-5-butyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 11909991

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 11878598) is (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCN1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is QKIYMDNBGNAZDY-PCUBFUGWSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-19-13(20)11-8(2)18-16(12(11)14(19)21)9-6-4-5-7-10(9)17-15(16)22/h4-8,11-12,18H,3H2,1-2H3,(H,17,22)/t8-,11+,12-,16+/m0/s1.
What are the key properties of (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 299.33 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aR,6aS)-5-ethyl-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 11878598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).