(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

C18H21N3O3 — CID 11910171

IUPAC(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
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccccc21
InChIInChI=1S/C18H21N3O3/c1-4-9(2)21-15(22)13-10(3)20-18(14(13)16(21)23)11-7-5-6-8-12(11)19-17(18)24/h5-10,13-14,20H,4H2,1-3H3,(H,19,24)/t9-,10+,13+,14-,18+/m0/s1
InChIKeyOBEZRCYYBPFVDT-HLXGQMLPSA-N
MW327.38 g/mol
LogP1.23
Rot. Bonds2

About (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

(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 (PubChem CID 11910171) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11910171
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(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
SMILESCC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccccc21
InChIInChI=1S/C18H21N3O3/c1-4-9(2)21-15(22)13-10(3)20-18(14(13)16(21)23)11-7-5-6-8-12(11)19-17(18)24/h5-10,13-14,20H,4H2,1-3H3,(H,19,24)/t9-,10+,13+,14-,18+/m0/s1
InChIKeyOBEZRCYYBPFVDT-HLXGQMLPSA-N
XLogP1.23
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2C)C(=O)Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is OBEZRCYYBPFVDT-HLXGQMLPSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-9(2)21-15(22)13-10(3)20-18(14(13)16(21)23)11-7-5-6-8-12(11)19-17(18)24/h5-10,13-14,20H,4H2,1-3H3,(H,19,24)/t9-,10+,13+,14-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 327.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11910171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).