methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate

C23H29FN2O4 — CID 146389167

IUPACmethyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILESCCC1CN2CCc3c([nH]c4cc(F)cc(OC)c34)C2CC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H29FN2O4/c1-5-13-11-26-7-6-15-21-18(8-14(24)9-20(21)29-3)25-22(15)19(26)10-16(13)17(12-28-2)23(27)30-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/b17-12+
InChIKeyMUXSNQRYYHHYOK-SFQUDFHCSA-N
MW416.49 g/mol
LogP3.96
Rot. Bonds5

About methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate

methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate (PubChem CID 146389167) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
PubChem CID146389167
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Namemethyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
SMILESCCC1CN2CCc3c([nH]c4cc(F)cc(OC)c34)C2CC1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H29FN2O4/c1-5-13-11-26-7-6-15-21-18(8-14(24)9-20(21)29-3)25-22(15)19(26)10-16(13)17(12-28-2)23(27)30-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/b17-12+
InChIKeyMUXSNQRYYHHYOK-SFQUDFHCSA-N
XLogP3.96
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-[(2S,3R,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 11741588
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3034396
methyl 2-(3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 78299246
methyl (E)-2-[(2S,3S,12bS)-11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 122662578
methyl (E)-2-(11-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate
CID 145181669
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3000341
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3039336
methyl (E)-2-[(2S,3S)-3-(bromomethyl)-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 146389208
methyl (E)-3-methoxy-2-[(2S,3S)-8-methoxy-3-methyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]prop-2-enoate
CID 146389210
(E)-2-[(2S,3S)-9-bromo-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoic acid
CID 122656039
methyl (Z)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 171042957
methyl 14-[2-(1,3-dimethoxy-3-oxoprop-1-en-2-yl)-3-ethyl-8-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-yl]-8,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163040808

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate (CID 146389167) is methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate is CCC1CN2CCc3c([nH]c4cc(F)cc(OC)c34)C2CC1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
The InChIKey is MUXSNQRYYHHYOK-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-5-13-11-26-7-6-15-21-18(8-14(24)9-20(21)29-3)25-22(15)19(26)10-16(13)17(12-28-2)23(27)30-4/h8-9,12-13,16,19,25H,5-7,10-11H2,1-4H3/b17-12+.
What are the key properties of methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate?
methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate has a molecular weight of 416.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(3-ethyl-10-fluoro-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate is sourced from PubChem (CID 146389167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).