(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C19H22ClN3O4 — CID 7645410

About (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7645410) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 7645410
• Molecular Formula: C19H22ClN3O4
• Molecular Weight: 391.86 g/mol
• Exact Mass: 391.13
• IUPAC Name: (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
• InChI: InChI=1S/C19H22ClN3O4/c1-3-4-8-23-16(25)12-13(17(23)26)19(22-14(12)9(2)24)10-6-5-7-11(20)15(10)21-18(19)27/h5-7,9,12-14,22,24H,3-4,8H2,1-2H3,(H,21,27)/t9-,12+,13+,14+,19+/m1/s1
• InChIKey: DGXGCAYWNCVGJG-IEQMKSGDSA-N
• XLogP: 1.24
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.86
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7645410) is (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCCCN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O.

What is the InChIKey of (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is DGXGCAYWNCVGJG-IEQMKSGDSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-3-4-8-23-16(25)12-13(17(23)26)19(22-14(12)9(2)24)10-6-5-7-11(20)15(10)21-18(19)27/h5-7,9,12-14,22,24H,3-4,8H2,1-2H3,(H,21,27)/t9-,12+,13+,14+,19+/m1/s1.

What are the key properties of (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 391.86 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-butyl-7'-chloro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7645410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).