2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide

C22H20N4O3 — CID 168892945

IUPAC2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)C(=O)NCCc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C22H20N4O3/c23-13-16-12-22(17-8-4-5-9-18(17)25-21(22)29)14-26(16)20(28)19(27)24-11-10-15-6-2-1-3-7-15/h1-9,16H,10-12,14H2,(H,24,27)(H,25,29)/t16-,22-/m0/s1
InChIKeyGSHLETYUBMAPME-AOMKIAJQSA-N
MW388.43 g/mol
LogP1.36
Rot. Bonds3

About 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide

2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide (PubChem CID 168892945) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide
PubChem CID168892945
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)C(=O)NCCc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C22H20N4O3/c23-13-16-12-22(17-8-4-5-9-18(17)25-21(22)29)14-26(16)20(28)19(27)24-11-10-15-6-2-1-3-7-15/h1-9,16H,10-12,14H2,(H,24,27)(H,25,29)/t16-,22-/m0/s1
InChIKeyGSHLETYUBMAPME-AOMKIAJQSA-N
XLogP1.36
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoacetyl]amino]cyclohexyl]carbamate
CID 168892741
N-[2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxoethyl]-3-oxopropanamide
CID 168880593
1-benzyl-3-[1-[(2S)-2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 164885488
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-2-oxo-2-phenylacetamide
CID 166487974
2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 168892729
N-tert-butyl-N'-[(2S)-1-[(2'S)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-methyloxamide
CID 167073078
(2S)-2-amino-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-N,3,3-trimethylbutanamide
CID 164885459
benzyl N-[(2S)-1-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 165414263
benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 164885458
benzyl N-[1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-propylcarbamate
CID 163373169
N'-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N-(4-fluorophenyl)oxamide
CID 166487839
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-N'-cyclopropyl-N'-methyloxamide
CID 166488021

Frequently Asked Questions

What is the IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide (CID 168892945) is 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide is N#C[C@@H]1C[C@@]2(CN1C(=O)C(=O)NCCc1ccccc1)C(=O)Nc1ccccc12.
What is the InChIKey of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide?
The InChIKey is GSHLETYUBMAPME-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H20N4O3/c23-13-16-12-22(17-8-4-5-9-18(17)25-21(22)29)14-26(16)20(28)19(27)24-11-10-15-6-2-1-3-7-15/h1-9,16H,10-12,14H2,(H,24,27)(H,25,29)/t16-,22-/m0/s1.
What are the key properties of 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide?
2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide has a molecular weight of 388.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-oxo-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 168892945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).