methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C26H21F3N2O3 — CID 45490038

IUPACmethyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccccc1
InChIInChI=1S/C26H21F3N2O3/c1-34-23(32)21-20(15-7-3-2-4-8-15)25(18-9-5-6-10-19(18)30-24(25)33)22(31-21)16-11-13-17(14-12-16)26(27,28)29/h2-14,20-22,31H,1H3,(H,30,33)/t20-,21+,22+,25+/m0/s1
InChIKeyLEUIPBJSZKHKFF-IYXIZZNPSA-N
MW466.46 g/mol
LogP4.57
Rot. Bonds3

About methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 45490038) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID45490038
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Namemethyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccccc1
InChIInChI=1S/C26H21F3N2O3/c1-34-23(32)21-20(15-7-3-2-4-8-15)25(18-9-5-6-10-19(18)30-24(25)33)22(31-21)16-11-13-17(14-12-16)26(27,28)29/h2-14,20-22,31H,1H3,(H,30,33)/t20-,21+,22+,25+/m0/s1
InChIKeyLEUIPBJSZKHKFF-IYXIZZNPSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 45490038) is methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(C(F)(F)F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is LEUIPBJSZKHKFF-IYXIZZNPSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c1-34-23(32)21-20(15-7-3-2-4-8-15)25(18-9-5-6-10-19(18)30-24(25)33)22(31-21)16-11-13-17(14-12-16)26(27,28)29/h2-14,20-22,31H,1H3,(H,30,33)/t20-,21+,22+,25+/m0/s1.
What are the key properties of methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 466.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3S,3'R,5'R)-2-oxo-3'-phenyl-5'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 45490038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).