1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile

C26H33N3O4 — CID 138966219

IUPAC1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile
SMILESC=CC12CN(C)C3C(C#N)C1CC(OCCOCC)C1(C(=O)N(COC)c4ccccc41)C32
InChIInChI=1S/C26H33N3O4/c1-5-25-15-28(3)22-17(14-27)19(25)13-21(33-12-11-32-6-2)26(23(22)25)18-9-7-8-10-20(18)29(16-31-4)24(26)30/h5,7-10,17,19,21-23H,1,6,11-13,15-16H2,2-4H3
InChIKeyADNYVXKFPDMTKE-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.57
Rot. Bonds8

About 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile

1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile (PubChem CID 138966219) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile.

Molecular Properties

Compound Name1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile
PubChem CID138966219
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile
SMILESC=CC12CN(C)C3C(C#N)C1CC(OCCOCC)C1(C(=O)N(COC)c4ccccc41)C32
InChIInChI=1S/C26H33N3O4/c1-5-25-15-28(3)22-17(14-27)19(25)13-21(33-12-11-32-6-2)26(23(22)25)18-9-7-8-10-20(18)29(16-31-4)24(26)30/h5,7-10,17,19,21-23H,1,6,11-13,15-16H2,2-4H3
InChIKeyADNYVXKFPDMTKE-UHFFFAOYSA-N
XLogP2.57
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5R,6R,7R,8S,11R)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162941590
methyl (1R,2S,3R,6S,7R,8S)-7-bromo-1-ethenyl-4-methoxy-1'-(methoxymethyl)-2'-oxospiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-9-carboxylate
CID 10939888
(1R,2S,5S,6S,7S,8R,11S)-2-ethenyl-4-methyl-1'-(2-trimethylsilylethoxymethyl)spiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2',3-dione
CID 10939575
(2'R,3R,6'R,8'S,11'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 171363585
(1'R,2'S,3S,6'S,8'R)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one
CID 71308207
[(1S,2S,3S,6R,7S,8S,10R)-10-cyano-1-ethenyl-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-7-yl]methyl benzoate
CID 11248959
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
(1R,2S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)-1'-(methoxymethyl)-9-methylspiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-2',10-dione
CID 11731674
(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile
CID 102103355
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
[(1S,2S,3S,6R,7S,8S)-1-ethenyl-1'-(methoxymethyl)-9-methyl-2',10-dioxospiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,3'-indole]-7-yl]methyl benzoate
CID 11202543
4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
CID 2989913

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile?
The IUPAC name of 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) is 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile.
What is the SMILES notation for 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile?
The canonical SMILES for 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile is C=CC12CN(C)C3C(C#N)C1CC(OCCOCC)C1(C(=O)N(COC)c4ccccc41)C32.
What is the InChIKey of 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile?
The InChIKey is ADNYVXKFPDMTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-25-15-28(3)22-17(14-27)19(25)13-21(33-12-11-32-6-2)26(23(22)25)18-9-7-8-10-20(18)29(16-31-4)24(26)30/h5,7-10,17,19,21-23H,1,6,11-13,15-16H2,2-4H3.
What are the key properties of 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile?
1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-(2-ethoxyethoxy)-1'-(methoxymethyl)-9-methyl-2'-oxospiro[9-azatricyclo[4.4.0.02,8]decane-3,3'-indole]-7-carbonitrile is sourced from PubChem (CID 138966219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).