methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate

C22H18N2O3 — CID 46198045

IUPACmethyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
SMILESCOC(=O)C1CC=C(C#N)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H18N2O3/c1-27-20(25)18-12-11-16(13-23)22(18)17-9-5-6-10-19(17)24(21(22)26)14-15-7-3-2-4-8-15/h2-11,18H,12,14H2,1H3
InChIKeyWJPOCVWIWABJGG-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.11
Rot. Bonds3

About methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate

methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate (PubChem CID 46198045) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
PubChem CID46198045
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Namemethyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
SMILESCOC(=O)C1CC=C(C#N)C12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H18N2O3/c1-27-20(25)18-12-11-16(13-23)22(18)17-9-5-6-10-19(17)24(21(22)26)14-15-7-3-2-4-8-15/h2-11,18H,12,14H2,1H3
InChIKeyWJPOCVWIWABJGG-UHFFFAOYSA-N
XLogP3.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098
(1S,2R)-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 102289299
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
CID 132544016
CID 132544016
(3S)-1-benzyl-3-(2-cyclohexyl-2-oxoethyl)-3-hydroxyindol-2-one
CID 72697986
tert-butyl 1-[(4-cyanophenyl)methyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 146405691
dimethyl 1-benzyl-2-oxo-2'-phenylspiro[indole-3,3'-oxazinane]-4',4'-dicarboxylate
CID 71490416
butyl 1-benzyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 144930300

Frequently Asked Questions

What is the IUPAC name of methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate?
The IUPAC name of methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate (CID 46198045) is methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate?
The canonical SMILES for methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate is COC(=O)C1CC=C(C#N)C12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate?
The InChIKey is WJPOCVWIWABJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-27-20(25)18-12-11-16(13-23)22(18)17-9-5-6-10-19(17)24(21(22)26)14-15-7-3-2-4-8-15/h2-11,18H,12,14H2,1H3.
What are the key properties of methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate?
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate is sourced from PubChem (CID 46198045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).