(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile

C22H17N3O — CID 102045340

IUPAC(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCC=C[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N3O/c23-15-21(16-24)12-6-7-13-22(21)18-10-4-5-11-19(18)25(20(22)26)14-17-8-2-1-3-9-17/h1-5,7-11,13H,6,12,14H2/t22-/m0/s1
InChIKeyGPQJTNLQRCJHMS-QFIPXVFZSA-N
MW339.40 g/mol
LogP3.85
Rot. Bonds2

About (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile

(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile (PubChem CID 102045340) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
PubChem CID102045340
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile
SMILESN#CC1(C#N)CCC=C[C@]12C(=O)N(Cc1ccccc1)c1ccccc12
InChIInChI=1S/C22H17N3O/c23-15-21(16-24)12-6-7-13-22(21)18-10-4-5-11-19(18)25(20(22)26)14-17-8-2-1-3-9-17/h1-5,7-11,13H,6,12,14H2/t22-/m0/s1
InChIKeyGPQJTNLQRCJHMS-QFIPXVFZSA-N
XLogP3.85
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121
CID 132544016
CID 132544016
1-benzyl-1''-(4-bromobenzyl)-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436429
1,1''-dibenzyl-5''-chloro-5'-nitro-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indoline]-3',3'-dicarbonitrile
CID 166436430
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
2-[3-(1-benzyl-3-hydroxy-2-oxoindol-3-yl)-2-oxo-1H-indol-3-yl]propanedinitrile
CID 164680549
1''-benzyldispiro[cyclopentane-1,2'-pyrrolidine-3',3''-indol]-2''(1''H)-one
CID 3758975
1'-benzylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 24714506
1-benzyl-1'-(furan-2-ylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 97375659
CID 44654608
CID 44654608

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile?
The IUPAC name of (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile (CID 102045340) is (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile.
What is the SMILES notation for (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile?
The canonical SMILES for (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile is N#CC1(C#N)CCC=C[C@]12C(=O)N(Cc1ccccc1)c1ccccc12.
What is the InChIKey of (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile?
The InChIKey is GPQJTNLQRCJHMS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17N3O/c23-15-21(16-24)12-6-7-13-22(21)18-10-4-5-11-19(18)25(20(22)26)14-17-8-2-1-3-9-17/h1-5,7-11,13H,6,12,14H2/t22-/m0/s1.
What are the key properties of (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile?
(2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-benzyl-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1-dicarbonitrile is sourced from PubChem (CID 102045340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).