(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one

C19H19N3O3 — CID 11493779

IUPAC(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O3/c1-12-7-9-13(10-8-12)14-11-21(2)19(17(14)22(24)25)15-5-3-4-6-16(15)20-18(19)23/h3-10,14,17H,11H2,1-2H3,(H,20,23)/t14-,17-,19+/m1/s1
InChIKeyWSCFUSQYSNRWGR-BJZITVGISA-N
MW337.38 g/mol
LogP2.52
Rot. Bonds2

About (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 11493779) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID11493779
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1ccc([C@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O3/c1-12-7-9-13(10-8-12)14-11-21(2)19(17(14)22(24)25)15-5-3-4-6-16(15)20-18(19)23/h3-10,14,17H,11H2,1-2H3,(H,20,23)/t14-,17-,19+/m1/s1
InChIKeyWSCFUSQYSNRWGR-BJZITVGISA-N
XLogP2.52
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
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'-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
(3S,3'S,4'R)-3'-(4-fluorobenzoyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40807841
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'-(4-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 98693987
(3S,3'S,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(thiophene-2-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 40901492
(5S,6S,7S)-6-(4-chlorophenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 71592013
CID 10949890
CID 10949890
(6R,7R)-7-nitro-6-phenylspiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 102111629
(5R,6R,7R,8R)-6-(4-methoxyphenyl)-7-nitrospiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 23643030
(3R,3'R,4'S)-1'-methyl-4'-(3-nitrophenyl)-3'-(pyridine-3-carbonyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 26884506

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 11493779) is (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one is Cc1ccc([C@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is WSCFUSQYSNRWGR-BJZITVGISA-N. The full InChI is InChI=1S/C19H19N3O3/c1-12-7-9-13(10-8-12)14-11-21(2)19(17(14)22(24)25)15-5-3-4-6-16(15)20-18(19)23/h3-10,14,17H,11H2,1-2H3,(H,20,23)/t14-,17-,19+/m1/s1.
What are the key properties of (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 337.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S)-1'-methyl-4'-(4-methylphenyl)-3'-nitrospiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 11493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).