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

C28H24N4O3 — CID 168892828

IUPAC(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H24N4O3/c29-17-21-16-28(23-13-7-8-14-24(23)31-27(28)35)18-32(21)26(34)22(15-19-9-3-1-4-10-19)25(33)30-20-11-5-2-6-12-20/h1-14,21-22H,15-16,18H2,(H,30,33)(H,31,35)/t21-,22+,28-/m0/s1
InChIKeyGIRQNLXUVVFKMI-TYPXCFOJSA-N
MW464.53 g/mol
LogP3.50
Rot. Bonds5

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

(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide (PubChem CID 168892828) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
PubChem CID168892828
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
SMILESN#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H24N4O3/c29-17-21-16-28(23-13-7-8-14-24(23)31-27(28)35)18-32(21)26(34)22(15-19-9-3-1-4-10-19)25(33)30-20-11-5-2-6-12-20/h1-14,21-22H,15-16,18H2,(H,30,33)(H,31,35)/t21-,22+,28-/m0/s1
InChIKeyGIRQNLXUVVFKMI-TYPXCFOJSA-N
XLogP3.50
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide?
The IUPAC name of (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide (CID 168892828) is (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide?
The canonical SMILES for (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide is N#C[C@@H]1C[C@@]2(CN1C(=O)[C@H](Cc1ccccc1)C(=O)Nc1ccccc1)C(=O)Nc1ccccc12.
What is the InChIKey of (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide?
The InChIKey is GIRQNLXUVVFKMI-TYPXCFOJSA-N. The full InChI is InChI=1S/C28H24N4O3/c29-17-21-16-28(23-13-7-8-14-24(23)31-27(28)35)18-32(21)26(34)22(15-19-9-3-1-4-10-19)25(33)30-20-11-5-2-6-12-20/h1-14,21-22H,15-16,18H2,(H,30,33)(H,31,35)/t21-,22+,28-/m0/s1.
What are the key properties of (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide?
(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide has a molecular weight of 464.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 168892828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).