(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C21H28N3O3+ — CID 7641475

About (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7641475) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 7641475
• Molecular Formula: C21H28N3O3+
• Molecular Weight: 370.47 g/mol
• Exact Mass: 370.21
• IUPAC Name: (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
• SMILES: CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(C)cc21
• InChI: InChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)15-16(19(24)26)21(23-17(15)10(2)3)13-9-11(4)7-8-14(13)22-20(21)27/h7-10,12,15-17,23H,6H2,1-5H3,(H,22,27)/p+1/t12-,15-,16-,17-,21-/m0/s1
• InChIKey: ZOXZTVVYASKWLB-YRDWMISXSA-O
• XLogP: 1.14
• TPSA: 83.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.47
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7641475) is (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccc(C)cc21.

What is the InChIKey of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ZOXZTVVYASKWLB-YRDWMISXSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)15-16(19(24)26)21(23-17(15)10(2)3)13-9-11(4)7-8-14(13)22-20(21)27/h7-10,12,15-17,23H,6H2,1-5H3,(H,22,27)/p+1/t12-,15-,16-,17-,21-/m0/s1.

What are the key properties of (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?

(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 370.47 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7641475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).