ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

C22H20ClN3O3 — CID 102494092

IUPACethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H20ClN3O3/c1-3-29-20(28)21(13-24)17(14-8-10-15(23)11-9-14)12-26(2)22(21)16-6-4-5-7-18(16)25-19(22)27/h4-11,17H,3,12H2,1-2H3,(H,25,27)/t17-,21+,22+/m1/s1
InChIKeyNMXCYNDVSJTTOF-WTNAPCKOSA-N
MW409.87 g/mol
LogP3.29
Rot. Bonds3

About ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate

ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (PubChem CID 102494092) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
PubChem CID102494092
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Nameethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C22H20ClN3O3/c1-3-29-20(28)21(13-24)17(14-8-10-15(23)11-9-14)12-26(2)22(21)16-6-4-5-7-18(16)25-19(22)27/h4-11,17H,3,12H2,1-2H3,(H,25,27)/t17-,21+,22+/m1/s1
InChIKeyNMXCYNDVSJTTOF-WTNAPCKOSA-N
XLogP3.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4'-(4-Chlorobenzoyl)-1'-methyl-dispiro[indole-3(2H),2'-pyrrolidine-3',3''(2''H)-indole]-2,2''-dione
CID 139068687
CID 139226618
CID 139226618
ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
CID 54597551
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
(3S,5'S)-5'-(4-chlorophenyl)-1'-methyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3',3'-dicarbonitrile
CID 101474683
4'-(4-Chlorophenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)-2(3H),3''(2''H)-dione
CID 139066111
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
CID 101429521
CID 101429521
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl (1S,3R,9bS)-1-(4-chlorophenyl)-3-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindole-9b-carboxylate
CID 122386018
CID 10949890
CID 10949890
ethyl (2R,6R)-2,6-bis(4-chlorophenyl)-2',4-dioxospiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 53381092

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The IUPAC name of ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate (CID 102494092) is ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate.
What is the SMILES notation for ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The canonical SMILES for ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)CN(C)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
The InChIKey is NMXCYNDVSJTTOF-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-3-29-20(28)21(13-24)17(14-8-10-15(23)11-9-14)12-26(2)22(21)16-6-4-5-7-18(16)25-19(22)27/h4-11,17H,3,12H2,1-2H3,(H,25,27)/t17-,21+,22+/m1/s1.
What are the key properties of ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate?
ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate is sourced from PubChem (CID 102494092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).