6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

C21H26ClFN2O — CID 123205518

IUPAC6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESC=C(C=C(C)F)C1CNC(CC(C)(C)C)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H26ClFN2O/c1-12(8-13(2)23)16-11-24-18(10-20(3,4)5)21(16)15-7-6-14(22)9-17(15)25-19(21)26/h6-9,16,18,24H,1,10-11H2,2-5H3,(H,25,26)
InChIKeyWYAUJTRYYFZQKL-UHFFFAOYSA-N
MW376.90 g/mol
LogP4.98
Rot. Bonds3

About 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one

6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (PubChem CID 123205518) has the molecular formula C21H26ClFN2O and a molecular weight of 376.90 g/mol. Its IUPAC name is 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
PubChem CID123205518
Molecular FormulaC21H26ClFN2O
Molecular Weight376.90 g/mol
Exact Mass376.17
IUPAC Name6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
SMILESC=C(C=C(C)F)C1CNC(CC(C)(C)C)C12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C21H26ClFN2O/c1-12(8-13(2)23)16-11-24-18(10-20(3,4)5)21(16)15-7-6-14(22)9-17(15)25-19(21)26/h6-9,16,18,24H,1,10-11H2,2-5H3,(H,25,26)
InChIKeyWYAUJTRYYFZQKL-UHFFFAOYSA-N
XLogP4.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.90
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one (CID 123205518) is 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is C=C(C=C(C)F)C1CNC(CC(C)(C)C)C12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
The InChIKey is WYAUJTRYYFZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O/c1-12(8-13(2)23)16-11-24-18(10-20(3,4)5)21(16)15-7-6-14(22)9-17(15)25-19(21)26/h6-9,16,18,24H,1,10-11H2,2-5H3,(H,25,26).
What are the key properties of 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one?
6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one has a molecular weight of 376.90 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2'-(2,2-dimethylpropyl)-4'-(4-fluoropenta-1,3-dien-2-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 123205518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).