3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide

C23H22N4O3 — CID 168758760

IUPAC3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C23H22N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h4-12,18H,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1
InChIKeyVWZIKOQXBXWYEH-MBSDFSHPSA-N
MW402.45 g/mol
LogP3.02
Rot. Bonds3

About 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide

3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide (PubChem CID 168758760) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
PubChem CID168758760
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C23H22N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h4-12,18H,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1
InChIKeyVWZIKOQXBXWYEH-MBSDFSHPSA-N
XLogP3.02
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide (CID 168758760) is 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(C)(C)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12.
What is the InChIKey of 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide?
The InChIKey is VWZIKOQXBXWYEH-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-22(2,19(28)25-15-9-5-4-6-10-15)21(30)27-14-23(13-18(27)24-3)16-11-7-8-12-17(16)26-20(23)29/h4-12,18H,13-14H2,1-2H3,(H,25,28)(H,26,29)/t18-,23-/m0/s1.
What are the key properties of 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide?
3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide has a molecular weight of 402.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 168758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).