(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

C20H16FN3O2 — CID 124728913

IUPAC(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESCC(=O)c1c(F)cccc1N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H16FN3O2/c1-12(25)18-15(21)6-4-8-17(18)24-10-13(9-22)20(11-24)14-5-2-3-7-16(14)23-19(20)26/h2-8,13H,10-11H2,1H3,(H,23,26)/t13-,20-/m1/s1
InChIKeyFNNBDJRPLTXWPC-ZUOKHONESA-N
MW349.37 g/mol
LogP2.88
Rot. Bonds2

About (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile

(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (PubChem CID 124728913) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.

Molecular Properties

Compound Name(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
PubChem CID124728913
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
SMILESCC(=O)c1c(F)cccc1N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12
InChIInChI=1S/C20H16FN3O2/c1-12(25)18-15(21)6-4-8-17(18)24-10-13(9-22)20(11-24)14-5-2-3-7-16(14)23-19(20)26/h2-8,13H,10-11H2,1H3,(H,23,26)/t13-,20-/m1/s1
InChIKeyFNNBDJRPLTXWPC-ZUOKHONESA-N
XLogP2.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,3'R)-2-oxo-1'-(2,5,6-trimethylpyrimidin-4-yl)spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872060
(3R,3'R)-1'-(4-methylpyrimidin-2-yl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 124872105
N-[2-(4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)-2-oxoethyl]-N-methylprop-2-enamide
CID 166406665
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
CID 94434168
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 62974493
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
(3S)-1-(2-acetyl-3-fluorophenyl)-N-ethylpyrrolidine-3-sulfonamide
CID 97158073
1-[2-fluoro-6-(4-propylazepan-1-yl)phenyl]ethanone
CID 62076817
2-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 134032363
1-[2-(2-ethylthiomorpholin-4-yl)-6-fluorophenyl]ethanone
CID 115658685
1-[2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-6-fluorophenyl]ethanone;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The IUPAC name of (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile (CID 124728913) is (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile.
What is the SMILES notation for (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The canonical SMILES for (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is CC(=O)c1c(F)cccc1N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12.
What is the InChIKey of (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
The InChIKey is FNNBDJRPLTXWPC-ZUOKHONESA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-12(25)18-15(21)6-4-8-17(18)24-10-13(9-22)20(11-24)14-5-2-3-7-16(14)23-19(20)26/h2-8,13H,10-11H2,1H3,(H,23,26)/t13-,20-/m1/s1.
What are the key properties of (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile?
(3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile has a molecular weight of 349.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-1'-(2-acetyl-3-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile is sourced from PubChem (CID 124728913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).