(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione

C28H23N3O3 — CID 168758709

IUPAC(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(Cc1ccccc1)C(=O)c1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H23N3O3/c1-29-24-17-28(22-14-8-9-15-23(22)30-27(28)34)18-31(24)26(33)21(16-19-10-4-2-5-11-19)25(32)20-12-6-3-7-13-20/h2-15,21,24H,16-18H2,(H,30,34)/t21?,24-,28-/m0/s1
InChIKeyGQOQLMGMRPYNCG-SNHFLWDVSA-N
MW449.51 g/mol
LogP4.10
Rot. Bonds5

About (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione

(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione (PubChem CID 168758709) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione
PubChem CID168758709
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione
SMILES[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(Cc1ccccc1)C(=O)c1ccccc1)C(=O)Nc1ccccc12
InChIInChI=1S/C28H23N3O3/c1-29-24-17-28(22-14-8-9-15-23(22)30-27(28)34)18-31(24)26(33)21(16-19-10-4-2-5-11-19)25(32)20-12-6-3-7-13-20/h2-15,21,24H,16-18H2,(H,30,34)/t21?,24-,28-/m0/s1
InChIKeyGQOQLMGMRPYNCG-SNHFLWDVSA-N
XLogP4.10
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
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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Related Compounds

(2S)-2-benzyl-N-cyclopropyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxopropanamide
CID 168758750
(2S)-2-benzyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-propan-2-ylpropanamide
CID 168758764
benzyl N-[(2S)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-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 164761275
(2R)-2-benzyl-3-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-oxo-N-phenylpropanamide
CID 168892828
N-(3,5-difluorophenyl)-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2-methyl-3-oxopropanamide
CID 168758717
N-(1H-indol-2-yl)-2-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-4-methylpentanamide
CID 168758733
N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxohexan-2-yl]-3,3-dimethyl-2-oxo-N-(trideuteriomethyl)butanamide
CID 164775219
N-cyclohexyl-3-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-2,2-dimethyl-3-oxopropanamide
CID 168758765
N-[(2S)-3-cyclopropyl-1-[[(2S)-3-(4-fluorophenyl)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-(trideuteriomethyl)amino]-1-oxopropan-2-yl]oxetane-3-carboxamide
CID 164761270
2-chloro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N,5-dimethylbenzamide
CID 165096804
5-fluoro-N-[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-N-methyl-1H-indole-2-carboxamide
CID 164777015
N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 164761206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione?
The IUPAC name of (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione (CID 168758709) is (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione?
The canonical SMILES for (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione is [C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)C(Cc1ccccc1)C(=O)c1ccccc1)C(=O)Nc1ccccc12.
What is the InChIKey of (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione?
The InChIKey is GQOQLMGMRPYNCG-SNHFLWDVSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-29-24-17-28(22-14-8-9-15-23(22)30-27(28)34)18-31(24)26(33)21(16-19-10-4-2-5-11-19)25(32)20-12-6-3-7-13-20/h2-15,21,24H,16-18H2,(H,30,34)/t21?,24-,28-/m0/s1.
What are the key properties of (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione?
(2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione has a molecular weight of 449.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 168758709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).