(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

C23H18FN3O3 — CID 71591970

IUPAC(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2[C@]12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3/c24-16-12-10-14(11-13-16)19-21(27(29)30)20(15-6-2-1-3-7-15)26-23(19)17-8-4-5-9-18(17)25-22(23)28/h1-13,19-21,26H,(H,25,28)/t19-,20-,21-,23+/m0/s1
InChIKeyRBTFRNKAFXLRHY-VVSUKSJXSA-N
MW403.41 g/mol
LogP3.75
Rot. Bonds3

About (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 71591970) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID71591970
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESO=C1Nc2ccccc2[C@]12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O3/c24-16-12-10-14(11-13-16)19-21(27(29)30)20(15-6-2-1-3-7-15)26-23(19)17-8-4-5-9-18(17)25-22(23)28/h1-13,19-21,26H,(H,25,28)/t19-,20-,21-,23+/m0/s1
InChIKeyRBTFRNKAFXLRHY-VVSUKSJXSA-N
XLogP3.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'R,4'S,5'S)-1-benzyl-3'-(4-chlorophenyl)-4'-nitro-5'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 102432889
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
(1R,3R,3aS,6aS)-5-(4-chlorophenyl)-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124791490
(2R,3R,4R,5R)-3-nitro-2,4-diphenyl-7-oxa-1-azaspiro[4.4]nonan-6-one
CID 122234586
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
3-[(2'S,3S,3'S,4'S)-6-chloro-4'-(3-chlorophenyl)-3'-nitro-2-oxospiro[1H-indole-3,5'-pyrrolidine]-2'-yl]propanoic acid
CID 162646732
CID 72734833
CID 72734833
(4'R,5'S)-4'-(4-bromophenyl)-3'-(4-chlorobenzoyl)-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 175663546
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
CID 52941653
CID 52941653
3-[(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
CID 6585442
(3'R,4'S,5'S)-5'-cyclohexyl-1-methyl-4'-nitro-3'-phenylspiro[indole-3,2'-pyrrolidine]-2-one
CID 132552812

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 71591970) is (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is O=C1Nc2ccccc2[C@]12N[C@@H](c1ccccc1)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(F)cc1.
What is the InChIKey of (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is RBTFRNKAFXLRHY-VVSUKSJXSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-16-12-10-14(11-13-16)19-21(27(29)30)20(15-6-2-1-3-7-15)26-23(19)17-8-4-5-9-18(17)25-22(23)28/h1-13,19-21,26H,(H,25,28)/t19-,20-,21-,23+/m0/s1.
What are the key properties of (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 403.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S,5'S)-3'-(4-fluorophenyl)-4'-nitro-5'-phenylspiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 71591970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).