[(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

C29H28N2O5 — CID 11202543

IUPAC[(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
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@@H](COC(=O)c4ccccc4)[C@H]1C=C[C@]1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C29H28N2O5/c1-4-28-20-14-15-29(21-12-8-9-13-22(21)31(17-35-3)27(29)34)24(28)23(30(2)26(28)33)19(20)16-36-25(32)18-10-6-5-7-11-18/h4-15,19-20,23-24H,1,16-17H2,2-3H3/t19-,20+,23+,24-,28-,29+/m0/s1
InChIKeyCOANOUUOXSNXFO-QPXOTDQZSA-N
MW484.55 g/mol
LogP3.18
Rot. Bonds6

About [(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

[(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 (PubChem CID 11202543) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11202543
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[(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
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@@H](COC(=O)c4ccccc4)[C@H]1C=C[C@]1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C29H28N2O5/c1-4-28-20-14-15-29(21-12-8-9-13-22(21)31(17-35-3)27(29)34)24(28)23(30(2)26(28)33)19(20)16-36-25(32)18-10-6-5-7-11-18/h4-15,19-20,23-24H,1,16-17H2,2-3H3/t19-,20+,23+,24-,28-,29+/m0/s1
InChIKeyCOANOUUOXSNXFO-QPXOTDQZSA-N
XLogP3.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(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
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
(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',5'-dioxospiro[fluorene-9,4'-imidazolidine]-1'-yl)methyl acetate;3'-(methoxymethyl)spiro[fluorene-9,5'-imidazolidine]-2',4'-dione
CID 161164052
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] benzoate
CID 2355569
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[3-(cyclohexylcarbamoyl)-1-ethyl-2-oxoindol-3-yl] benzoate
CID 102206063
[3-(benzoyloxymethyl)-3-methyl-2H-furan-2-yl]methyl benzoate
CID 70973156

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]12C(=O)N(C)[C@@H]3[C@@H](COC(=O)c4ccccc4)[C@H]1C=C[C@]1(C(=O)N(COC)c4ccccc41)[C@@H]32.
What is the InChIKey of [(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?
The InChIKey is COANOUUOXSNXFO-QPXOTDQZSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-28-20-14-15-29(21-12-8-9-13-22(21)31(17-35-3)27(29)34)24(28)23(30(2)26(28)33)19(20)16-36-25(32)18-10-6-5-7-11-18/h4-15,19-20,23-24H,1,16-17H2,2-3H3/t19-,20+,23+,24-,28-,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 484.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11202543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).