(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

C22H29N2O2+ — CID 164755803

IUPAC(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCC[C@@H]1C[N+]2=C(C[C@@H]1/C(C)=C\OC)c1[nH]c3cccc(OC)c3c1CC2
InChIInChI=1S/C22H28N2O2/c1-5-15-12-24-10-9-16-21-18(7-6-8-20(21)26-4)23-22(16)19(24)11-17(15)14(2)13-25-3/h6-8,13,15,17H,5,9-12H2,1-4H3/p+1/b14-13-/t15-,17-/m1/s1
InChIKeySXEVQTNRRZRDRD-XQJAURSCSA-O
MW353.49 g/mol
LogP4.13
Rot. Bonds4

About (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (PubChem CID 164755803) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID164755803
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Name(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCC[C@@H]1C[N+]2=C(C[C@@H]1/C(C)=C\OC)c1[nH]c3cccc(OC)c3c1CC2
InChIInChI=1S/C22H28N2O2/c1-5-15-12-24-10-9-16-21-18(7-6-8-20(21)26-4)23-22(16)19(24)11-17(15)14(2)13-25-3/h6-8,13,15,17H,5,9-12H2,1-4H3/p+1/b14-13-/t15-,17-/m1/s1
InChIKeySXEVQTNRRZRDRD-XQJAURSCSA-O
XLogP4.13
TPSA37.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium with MolForge

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Related Compounds

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
[(2S,3S,12bS)-12b-deuterio-3-ethyl-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-8-yl] acetate
CID 164755789
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
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
CID 154672899
CID 154672899
(2S,3R,12bS)-12b-deuterio-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(E)-3-[(2S,3S,12bR)-12b-deuterio-3-ethyl-8-methyl-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]pent-3-en-2-one;(2S,3R,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethenyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;(2S,3S,12bS)-2-[(Z)-but-2-en-2-yl]-12b-deuterio-3-ethyl-8-methoxy-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizine;tris(carbon dioxide)
CID 165023755
6-methoxy-1,4,5,10-tetrahydropyrazolo[5,4-a]carbazole
CID 135474212
[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]methanol
CID 139254427
(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
methyl (E)-3-methoxy-2-(8-methoxy-3-methyl-2,3,4,6,7,12-hexahydroindolo[2,3-a]quinolizin-2-yl)prop-2-enoate
CID 154672910
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The IUPAC name of (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (CID 164755803) is (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is CC[C@@H]1C[N+]2=C(C[C@@H]1/C(C)=C\OC)c1[nH]c3cccc(OC)c3c1CC2.
What is the InChIKey of (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The InChIKey is SXEVQTNRRZRDRD-XQJAURSCSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-5-15-12-24-10-9-16-21-18(7-6-8-20(21)26-4)23-22(16)19(24)11-17(15)14(2)13-25-3/h6-8,13,15,17H,5,9-12H2,1-4H3/p+1/b14-13-/t15-,17-/m1/s1.
What are the key properties of (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
(2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium has a molecular weight of 353.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethyl-8-methoxy-2-[(Z)-1-methoxyprop-1-en-2-yl]-2,3,4,6,7,12-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 164755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).