(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile

C23H17N3O3 — CID 102103355

IUPAC(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile
SMILESCOCN1C(=O)[C@]2(CC(=O)/C(=C/c3ccccc3)C2(C#N)C#N)c2ccccc21
InChIInChI=1S/C23H17N3O3/c1-29-15-26-19-10-6-5-9-17(19)23(21(26)28)12-20(27)18(22(23,13-24)14-25)11-16-7-3-2-4-8-16/h2-11H,12,15H2,1H3/b18-11-/t23-/m0/s1
InChIKeyAXNXFNCMPQYDQV-RXATWSHQSA-N
MW383.41 g/mol
LogP2.96
Rot. Bonds3

About (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile

(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile (PubChem CID 102103355) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile
PubChem CID102103355
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile
SMILESCOCN1C(=O)[C@]2(CC(=O)/C(=C/c3ccccc3)C2(C#N)C#N)c2ccccc21
InChIInChI=1S/C23H17N3O3/c1-29-15-26-19-10-6-5-9-17(19)23(21(26)28)12-20(27)18(22(23,13-24)14-25)11-16-7-3-2-4-8-16/h2-11H,12,15H2,1H3/b18-11-/t23-/m0/s1
InChIKeyAXNXFNCMPQYDQV-RXATWSHQSA-N
XLogP2.96
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
(1S,4S,6R)-7-benzyl-1'-(methoxymethyl)-9-methylidenespiro[7-azabicyclo[4.2.1]non-2-ene-4,3'-indole]-2',8-dione
CID 10597123
[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
CID 101139622
(2'Z)-2'-benzylidene-1-methylspiro[indole-3,5'-oxolane]-2,3'-dione
CID 66573824
1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile
CID 138966219
cis-(2R,3E,6S)-3-benzylidene-2-(2-methoxyphenyl)-4-oxo-6-phenylcyclohexane-1,1-dicarbonitrile
CID 56949788
(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
2-benzylidene-5-(methoxymethyl)cyclohexan-1-one
CID 68642803
1-(3-methoxypropyl)-4,4-dimethyl-3H-quinolin-2-one
CID 68791500
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
1-(methoxymethyl)-4-methyl-3H-quinoxalin-2-one
CID 121219968
(2'R,3R)-1,1'-dibenzyl-2,5'-dioxospiro[indole-3,3'-pyrrolidine]-2'-carbonitrile
CID 56647121

Frequently Asked Questions

What is the IUPAC name of (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile?
The IUPAC name of (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile (CID 102103355) is (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile.
What is the SMILES notation for (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile?
The canonical SMILES for (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile is COCN1C(=O)[C@]2(CC(=O)/C(=C/c3ccccc3)C2(C#N)C#N)c2ccccc21.
What is the InChIKey of (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile?
The InChIKey is AXNXFNCMPQYDQV-RXATWSHQSA-N. The full InChI is InChI=1S/C23H17N3O3/c1-29-15-26-19-10-6-5-9-17(19)23(21(26)28)12-20(27)18(22(23,13-24)14-25)11-16-7-3-2-4-8-16/h2-11H,12,15H2,1H3/b18-11-/t23-/m0/s1.
What are the key properties of (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile?
(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile has a molecular weight of 383.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile is sourced from PubChem (CID 102103355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).