(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C25H21N3O4 — CID 40806474

IUPAC(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O4/c1-27-15-19(16-11-13-18(14-12-16)28(31)32)22(23(29)17-7-3-2-4-8-17)25(27)20-9-5-6-10-21(20)26-24(25)30/h2-14,19,22H,15H2,1H3,(H,26,30)/t19-,22+,25+/m0/s1
InChIKeyFRFBDFBDAODCNX-UWUFEASWSA-N
MW427.46 g/mol
LogP3.97
Rot. Bonds4

About (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 40806474) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID40806474
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H21N3O4/c1-27-15-19(16-11-13-18(14-12-16)28(31)32)22(23(29)17-7-3-2-4-8-17)25(27)20-9-5-6-10-21(20)26-24(25)30/h2-14,19,22H,15H2,1H3,(H,26,30)/t19-,22+,25+/m0/s1
InChIKeyFRFBDFBDAODCNX-UWUFEASWSA-N
XLogP3.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
(3R,3'R,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431
(3S,3'S,4'S)-1'-methyl-4'-(4-nitrophenyl)-3'-(pyridine-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40948244
(3R,3'R,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 26884506
(3S,3'S,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40901492
(3S,3'S,4'S)-3'-(1,3-benzodioxole-5-carbonyl)-4'-(4-fluorophenyl)-1'-methylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 41010447
(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 11493779
(3S,3'S,4'R)-5-methoxy-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-4-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807837
(3S,6'S,7'S,7'aS)-6'-(4-methylbenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 98654898
(3S,6'R,7'R,7'aS)-6'-(4-fluorobenzoyl)-7'-(4-nitrophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
CID 41034979

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 40806474) is (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is FRFBDFBDAODCNX-UWUFEASWSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-27-15-19(16-11-13-18(14-12-16)28(31)32)22(23(29)17-7-3-2-4-8-17)25(27)20-9-5-6-10-21(20)26-24(25)30/h2-14,19,22H,15H2,1H3,(H,26,30)/t19-,22+,25+/m0/s1.
What are the key properties of (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 427.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R)-3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 40806474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).