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

C25H20FN3O4 — CID 40807841

IUPAC(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-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)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H20FN3O4/c1-28-14-19(15-8-12-18(13-9-15)29(32)33)22(23(30)16-6-10-17(26)11-7-16)25(28)20-4-2-3-5-21(20)27-24(25)31/h2-13,19,22H,14H2,1H3,(H,27,31)/t19-,22+,25+/m0/s1
InChIKeyNHQIVFXMURBVAS-UWUFEASWSA-N
MW445.45 g/mol
LogP4.11
Rot. Bonds4

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

(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 40807841) has the molecular formula C25H20FN3O4 and a molecular weight of 445.45 g/mol. Its IUPAC name is (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID40807841
Molecular FormulaC25H20FN3O4
Molecular Weight445.45 g/mol
Exact Mass445.14
IUPAC Name(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-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)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C25H20FN3O4/c1-28-14-19(15-8-12-18(13-9-15)29(32)33)22(23(30)16-6-10-17(26)11-7-16)25(28)20-4-2-3-5-21(20)27-24(25)31/h2-13,19,22H,14H2,1H3,(H,27,31)/t19-,22+,25+/m0/s1
InChIKeyNHQIVFXMURBVAS-UWUFEASWSA-N
XLogP4.11
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.11
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'}

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

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

Launch Full Analysis

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'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40806474
(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
(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
(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,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
(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,6'S,7'S,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 51715688
(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,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 11493779

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 40807841) is (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-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'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-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)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is NHQIVFXMURBVAS-UWUFEASWSA-N. The full InChI is InChI=1S/C25H20FN3O4/c1-28-14-19(15-8-12-18(13-9-15)29(32)33)22(23(30)16-6-10-17(26)11-7-16)25(28)20-4-2-3-5-21(20)27-24(25)31/h2-13,19,22H,14H2,1H3,(H,27,31)/t19-,22+,25+/m0/s1.
What are the key properties of (3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 445.45 g/mol, XLogP of 4.11, 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'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 40807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).