ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate

C21H15Cl2NO3 — CID 7347252

IUPACethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C21H15Cl2NO3/c1-2-27-19(26)21(11-24)17(15-8-7-13(22)9-16(15)23)20(21)10-12-5-3-4-6-14(12)18(20)25/h3-9,17H,2,10H2,1H3/t17-,20-,21-/m1/s1
InChIKeyHSCSCMNTOJCSNR-DUXKGJEZSA-N
MW400.26 g/mol
LogP4.59
Rot. Bonds3

About ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate

ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate (PubChem CID 7347252) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate
PubChem CID7347252
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Nameethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@]12Cc1ccccc1C2=O
InChIInChI=1S/C21H15Cl2NO3/c1-2-27-19(26)21(11-24)17(15-8-7-13(22)9-16(15)23)20(21)10-12-5-3-4-6-14(12)18(20)25/h3-9,17H,2,10H2,1H3/t17-,20-,21-/m1/s1
InChIKeyHSCSCMNTOJCSNR-DUXKGJEZSA-N
XLogP4.59
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate with MolForge

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Related Compounds

ethyl 2-cyano-3-methylidene-1H-indene-2-carboxylate
CID 46850160
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (3R,6R)-6-(2,4-dichlorophenyl)-3,5,5-trimethyl-2,4-dioxooxane-3-carboxylate
CID 1254596
ethyl (2E)-3-(2,4-dichloroanilino)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-3-oxopropanoate
CID 3100281
ethyl (2R)-2-amino-5-chloro-1,3-dihydroindene-2-carboxylate
CID 97290484
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl (3R,3'R,4'R)-4'-(4-chlorophenyl)-3'-cyano-1'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 102494092

Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate?
The IUPAC name of ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate (CID 7347252) is ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate.
What is the SMILES notation for ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate?
The canonical SMILES for ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)[C@@]12Cc1ccccc1C2=O.
What is the InChIKey of ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate?
The InChIKey is HSCSCMNTOJCSNR-DUXKGJEZSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c1-2-27-19(26)21(11-24)17(15-8-7-13(22)9-16(15)23)20(21)10-12-5-3-4-6-14(12)18(20)25/h3-9,17H,2,10H2,1H3/t17-,20-,21-/m1/s1.
What are the key properties of ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate?
ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2S,3'R)-1'-cyano-3'-(2,4-dichlorophenyl)-3-oxospiro[1H-indene-2,2'-cyclopropane]-1'-carboxylate is sourced from PubChem (CID 7347252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).