methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C25H20BrFN2O3 — CID 45490057

IUPACmethyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H20BrFN2O3/c1-32-23(30)21-20(14-8-12-17(27)13-9-14)25(18-4-2-3-5-19(18)28-24(25)31)22(29-21)15-6-10-16(26)11-7-15/h2-13,20-22,29H,1H3,(H,28,31)/t20-,21+,22+,25+/m0/s1
InChIKeyFUAMEJPRXQNGMP-IYXIZZNPSA-N
MW495.35 g/mol
LogP4.45
Rot. Bonds3

About methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 45490057) has the molecular formula C25H20BrFN2O3 and a molecular weight of 495.35 g/mol. Its IUPAC name is methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID45490057
Molecular FormulaC25H20BrFN2O3
Molecular Weight495.35 g/mol
Exact Mass494.06
IUPAC Namemethyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H20BrFN2O3/c1-32-23(30)21-20(14-8-12-17(27)13-9-14)25(18-4-2-3-5-19(18)28-24(25)31)22(29-21)15-6-10-16(26)11-7-15/h2-13,20-22,29H,1H3,(H,28,31)/t20-,21+,22+,25+/m0/s1
InChIKeyFUAMEJPRXQNGMP-IYXIZZNPSA-N
XLogP4.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.35
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2'R,3S,3'R,5'S)-5'-(2,3-dichlorophenyl)-2-oxo-3'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 45490042
CID 57413508
CID 57413508
CID 57412256
CID 57412256
tert-butyl (2'S,3R,3'S,5'S)-5'-(5-bromofuran-2-yl)-3'-[4-(4-methoxy-4-oxobutoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 177493399
methyl (2'R,3R,5'R)-2-oxo-5'-phenylspiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 162648038
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
cis-methyl (1S,3R)-3-(4-bromophenyl)-2,2-difluorocyclopropane-1-carboxylate
CID 177310647
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656573
CID 72734833
CID 72734833
methyl (3R,3'S,5'R)-1'-methyl-5'-naphthalen-1-yl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylate
CID 101085570
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
4'-(4-bromophenyl)-3'-(4-fluorobenzoyl)-5'-(2-methylpropyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 171343450

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 45490057) is methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(Br)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is FUAMEJPRXQNGMP-IYXIZZNPSA-N. The full InChI is InChI=1S/C25H20BrFN2O3/c1-32-23(30)21-20(14-8-12-17(27)13-9-14)25(18-4-2-3-5-19(18)28-24(25)31)22(29-21)15-6-10-16(26)11-7-15/h2-13,20-22,29H,1H3,(H,28,31)/t20-,21+,22+,25+/m0/s1.
What are the key properties of methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'R,3S,3'R,5'R)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 495.35 g/mol, XLogP of 4.45, 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)-5'-(4-bromophenyl)-3'-(4-fluorophenyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 45490057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).