(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

C22H24N2O4 — CID 11731674

IUPAC(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
SMILESC=C[C@@]12C(=O)N(C)[C@@H]3[C@@H](CO)[C@H]1C=CC1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C22H24N2O4/c1-4-21-14-9-10-22(18(21)17(13(14)11-25)23(2)19(21)26)15-7-5-6-8-16(15)24(12-28-3)20(22)27/h4-10,13-14,17-18,25H,1,11-12H2,2-3H3/t13-,14+,17+,18-,21+,22?/m0/s1
InChIKeyRKOZZCCNPWNWBI-KIIAVHFBSA-N
MW380.44 g/mol
LogP1.31
Rot. Bonds4

About (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

(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 (PubChem CID 11731674) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11731674
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(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
SMILESC=C[C@@]12C(=O)N(C)[C@@H]3[C@@H](CO)[C@H]1C=CC1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C22H24N2O4/c1-4-21-14-9-10-22(18(21)17(13(14)11-25)23(2)19(21)26)15-7-5-6-8-16(15)24(12-28-3)20(22)27/h4-10,13-14,17-18,25H,1,11-12H2,2-3H3/t13-,14+,17+,18-,21+,22?/m0/s1
InChIKeyRKOZZCCNPWNWBI-KIIAVHFBSA-N
XLogP1.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
ethyl (1S,2S,5R,6S,7S,8Z)-1'-(methoxymethyl)-8-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-7-[methyl(prop-2-enoxycarbonyl)amino]-2'-oxospiro[bicyclo[3.2.1]oct-3-ene-2,3'-indole]-6-carboxylate
CID 16756825
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
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
[1-(methoxymethyl)-2-oxo-3-(pentanoyloxymethyl)indol-3-yl]methyl pentanoate
CID 101139622
(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-O'-benzyl 9-O-methyl (2R,3S,6R,7S,8S)-1-ethenyl-7-(hydroxymethyl)spiro[9-azatricyclo[4.4.0.02,8]dec-4-ene-3,4'-quinoline]-1',9-dicarboxylate
CID 102377317
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
3-hydroxy-3-methyl-1-prop-2-enylindol-2-one
CID 177313716
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]12C(=O)N(C)[C@@H]3[C@@H](CO)[C@H]1C=CC1(C(=O)N(COC)c4ccccc41)[C@@H]32.
What is the InChIKey of (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?
The InChIKey is RKOZZCCNPWNWBI-KIIAVHFBSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-21-14-9-10-22(18(21)17(13(14)11-25)23(2)19(21)26)15-7-5-6-8-16(15)24(12-28-3)20(22)27/h4-10,13-14,17-18,25H,1,11-12H2,2-3H3/t13-,14+,17+,18-,21+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11731674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).