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

C22H16F3N5O6 — CID 164626245

IUPAC(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H16F3N5O6/c1-10-17(30(34)35)18(36-28-10)16-15(11-5-3-2-4-6-11)19(22(23,24)25)27-21(16)13-9-12(29(32)33)7-8-14(13)26-20(21)31/h2-9,15-16,19,27H,1H3,(H,26,31)/t15-,16+,19-,21-/m1/s1
InChIKeyVYZCVOJLTFWRDL-NNNWTRQLSA-N
MW503.39 g/mol
LogP4.05
Rot. Bonds4

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

(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (PubChem CID 164626245) has the molecular formula C22H16F3N5O6 and a molecular weight of 503.39 g/mol. Its IUPAC name is (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
PubChem CID164626245
Molecular FormulaC22H16F3N5O6
Molecular Weight503.39 g/mol
Exact Mass503.11
IUPAC Name(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
SMILESCc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H16F3N5O6/c1-10-17(30(34)35)18(36-28-10)16-15(11-5-3-2-4-6-11)19(22(23,24)25)27-21(16)13-9-12(29(32)33)7-8-14(13)26-20(21)31/h2-9,15-16,19,27H,1H3,(H,26,31)/t15-,16+,19-,21-/m1/s1
InChIKeyVYZCVOJLTFWRDL-NNNWTRQLSA-N
XLogP4.05
TPSA153.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The IUPAC name of (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one (CID 164626245) is (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one.
What is the SMILES notation for (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The canonical SMILES for (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)c1[N+](=O)[O-].
What is the InChIKey of (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
The InChIKey is VYZCVOJLTFWRDL-NNNWTRQLSA-N. The full InChI is InChI=1S/C22H16F3N5O6/c1-10-17(30(34)35)18(36-28-10)16-15(11-5-3-2-4-6-11)19(22(23,24)25)27-21(16)13-9-12(29(32)33)7-8-14(13)26-20(21)31/h2-9,15-16,19,27H,1H3,(H,26,31)/t15-,16+,19-,21-/m1/s1.
What are the key properties of (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one?
(3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one has a molecular weight of 503.39 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'R)-3'-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-nitro-4'-phenyl-5'-(trifluoromethyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one is sourced from PubChem (CID 164626245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).