(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C20H24ClN3O3 — CID 124821444

IUPAC(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O
InChIInChI=1S/C20H24ClN3O3/c1-4-5-8-24-17(25)14-15(18(24)26)20(23-16(14)10(2)3)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16,23H,4-5,8H2,1-3H3,(H,22,27)/t14-,15+,16-,20-/m0/s1
InChIKeyFVKQFELKGIGCNI-QOIOWGMHSA-N
MW389.88 g/mol
LogP2.52
Rot. Bonds4

About (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 124821444) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[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-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
PubChem CID124821444
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
SMILESCCCCN1C(=O)[C@@H]2[C@H](C(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O
InChIInChI=1S/C20H24ClN3O3/c1-4-5-8-24-17(25)14-15(18(24)26)20(23-16(14)10(2)3)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16,23H,4-5,8H2,1-3H3,(H,22,27)/t14-,15+,16-,20-/m0/s1
InChIKeyFVKQFELKGIGCNI-QOIOWGMHSA-N
XLogP2.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[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 (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[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-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 124821444) is (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[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-butyl-5'-chloro-1-propan-2-ylspiro[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-butyl-5'-chloro-1-propan-2-ylspiro[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(C)C)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O.
What is the InChIKey of (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is FVKQFELKGIGCNI-QOIOWGMHSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-4-5-8-24-17(25)14-15(18(24)26)20(23-16(14)10(2)3)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16,23H,4-5,8H2,1-3H3,(H,22,27)/t14-,15+,16-,20-/m0/s1.
What are the key properties of (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 389.88 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,6aS)-5-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 124821444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).