methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate

C23H31N2O4+ — CID 86310871

IUPACmethyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1
InChIKeyLELBFTMXCIIKKX-QVRQZEMUSA-O
MW399.51 g/mol
LogP2.41
Rot. Bonds5

About methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate

methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate (PubChem CID 86310871) has the molecular formula C23H31N2O4+ and a molecular weight of 399.51 g/mol. Its IUPAC name is methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
PubChem CID86310871
Molecular FormulaC23H31N2O4+
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Namemethyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate
SMILESCC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIInChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1
InChIKeyLELBFTMXCIIKKX-QVRQZEMUSA-O
XLogP2.41
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-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 (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)-2-[(2R,3S)-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 155043710
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
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
(1S,2S,3S)-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-sulfonic acid
CID 163129964
CID 154672899
CID 154672899
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 (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-(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
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate (CID 86310871) is methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate is CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate?
The InChIKey is LELBFTMXCIIKKX-QVRQZEMUSA-O. The full InChI is InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1.
What are the key properties of methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate?
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate has a molecular weight of 399.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-2,3,4,5,6,7,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 86310871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).