[(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

C30H29N3O4 — CID 11248959

IUPAC[(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
SMILESC=C[C@]12[C@@H]3C=C[C@]4(C(=O)N(COC)c5ccccc54)[C@H]1[C@@H]([C@H]3COC(=O)c1ccccc1)N(C)[C@H]2C#N
InChIInChI=1S/C30H29N3O4/c1-4-29-21-14-15-30(22-12-8-9-13-23(22)33(18-36-3)28(30)35)26(29)25(32(2)24(29)16-31)20(21)17-37-27(34)19-10-6-5-7-11-19/h4-15,20-21,24-26H,1,17-18H2,2-3H3/t20-,21+,24-,25+,26-,29+,30+/m0/s1
InChIKeyITIVCZPHWKRULO-VGSJMRRBSA-N
MW495.58 g/mol
LogP3.54
Rot. Bonds6

About [(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

[(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 (PubChem CID 11248959) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11248959
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name[(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
SMILESC=C[C@]12[C@@H]3C=C[C@]4(C(=O)N(COC)c5ccccc54)[C@H]1[C@@H]([C@H]3COC(=O)c1ccccc1)N(C)[C@H]2C#N
InChIInChI=1S/C30H29N3O4/c1-4-29-21-14-15-30(22-12-8-9-13-23(22)33(18-36-3)28(30)35)26(29)25(32(2)24(29)16-31)20(21)17-37-27(34)19-10-6-5-7-11-19/h4-15,20-21,24-26H,1,17-18H2,2-3H3/t20-,21+,24-,25+,26-,29+,30+/m0/s1
InChIKeyITIVCZPHWKRULO-VGSJMRRBSA-N
XLogP3.54
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 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
(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
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
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
[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
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
1'-(methoxymethyl)-1-(2-methylpropanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 134530668
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
(2R,5E)-5-benzylidene-1'-(methoxymethyl)-2',4-dioxospiro[cyclopentane-2,3'-indole]-1,1-dicarbonitrile
CID 102103355

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]12[C@@H]3C=C[C@]4(C(=O)N(COC)c5ccccc54)[C@H]1[C@@H]([C@H]3COC(=O)c1ccccc1)N(C)[C@H]2C#N.
What is the InChIKey of [(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?
The InChIKey is ITIVCZPHWKRULO-VGSJMRRBSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-4-29-21-14-15-30(22-12-8-9-13-23(22)33(18-36-3)28(30)35)26(29)25(32(2)24(29)16-31)20(21)17-37-27(34)19-10-6-5-7-11-19/h4-15,20-21,24-26H,1,17-18H2,2-3H3/t20-,21+,24-,25+,26-,29+,30+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11248959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).