(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

C13H10Br2F3N3O3 — CID 132550169

IUPAC(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@@H](C(F)(F)F)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1c(Br)cc(Br)cc12
InChIInChI=1S/C13H10Br2F3N3O3/c1-20-4-7(13(16,17)18)10(21(23)24)12(20)6-2-5(14)3-8(15)9(6)19-11(12)22/h2-3,7,10H,4H2,1H3,(H,19,22)/t7-,10+,12+/m1/s1
InChIKeyGQVQQMYPCDDRNW-VHRDEZTHSA-N
MW473.04 g/mol
LogP3.13
Rot. Bonds1

About (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one

(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 132550169) has the molecular formula C13H10Br2F3N3O3 and a molecular weight of 473.04 g/mol. Its IUPAC name is (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID132550169
Molecular FormulaC13H10Br2F3N3O3
Molecular Weight473.04 g/mol
Exact Mass470.90
IUPAC Name(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCN1C[C@@H](C(F)(F)F)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1c(Br)cc(Br)cc12
InChIInChI=1S/C13H10Br2F3N3O3/c1-20-4-7(13(16,17)18)10(21(23)24)12(20)6-2-5(14)3-8(15)9(6)19-11(12)22/h2-3,7,10H,4H2,1H3,(H,19,22)/t7-,10+,12+/m1/s1
InChIKeyGQVQQMYPCDDRNW-VHRDEZTHSA-N
XLogP3.13
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 132550169) is (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is CN1C[C@@H](C(F)(F)F)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1c(Br)cc(Br)cc12.
What is the InChIKey of (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is GQVQQMYPCDDRNW-VHRDEZTHSA-N. The full InChI is InChI=1S/C13H10Br2F3N3O3/c1-20-4-7(13(16,17)18)10(21(23)24)12(20)6-2-5(14)3-8(15)9(6)19-11(12)22/h2-3,7,10H,4H2,1H3,(H,19,22)/t7-,10+,12+/m1/s1.
What are the key properties of (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 473.04 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R)-5,7-dibromo-1'-methyl-3'-nitro-4'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 132550169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).