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

C23H25BrN2O5 — CID 10939888

IUPACmethyl (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
SMILESC=C[C@]12CN(C(=O)OC)[C@@H]3[C@H](Br)[C@H]1C=C(OC)[C@@]1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C23H25BrN2O5/c1-5-22-11-25(21(28)31-4)18-17(24)14(22)10-16(30-3)23(19(18)22)13-8-6-7-9-15(13)26(12-29-2)20(23)27/h5-10,14,17-19H,1,11-12H2,2-4H3/t14-,17-,18-,19+,22+,23-/m1/s1
InChIKeyJMMLPWOCJDIEAM-OPQZPQMISA-N
MW489.37 g/mol
LogP3.05
Rot. Bonds4

About 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

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 (PubChem CID 10939888) has the molecular formula C23H25BrN2O5 and a molecular weight of 489.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10939888
Molecular FormulaC23H25BrN2O5
Molecular Weight489.37 g/mol
Exact Mass488.09
IUPAC Namemethyl (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
SMILESC=C[C@]12CN(C(=O)OC)[C@@H]3[C@H](Br)[C@H]1C=C(OC)[C@@]1(C(=O)N(COC)c4ccccc41)[C@@H]32
InChIInChI=1S/C23H25BrN2O5/c1-5-22-11-25(21(28)31-4)18-17(24)14(22)10-16(30-3)23(19(18)22)13-8-6-7-9-15(13)26(12-29-2)20(23)27/h5-10,14,17-19H,1,11-12H2,2-4H3/t14-,17-,18-,19+,22+,23-/m1/s1
InChIKeyJMMLPWOCJDIEAM-OPQZPQMISA-N
XLogP3.05
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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,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,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-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
[(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
(3R)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 24862080
(3R)-3-chloro-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylindol-2-one
CID 97033010
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@]12CN(C(=O)OC)[C@@H]3[C@H](Br)[C@H]1C=C(OC)[C@@]1(C(=O)N(COC)c4ccccc41)[C@@H]32.
What is the InChIKey of 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?
The InChIKey is JMMLPWOCJDIEAM-OPQZPQMISA-N. The full InChI is InChI=1S/C23H25BrN2O5/c1-5-22-11-25(21(28)31-4)18-17(24)14(22)10-16(30-3)23(19(18)22)13-8-6-7-9-15(13)26(12-29-2)20(23)27/h5-10,14,17-19H,1,11-12H2,2-4H3/t14-,17-,18-,19+,22+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10939888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).