2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol

C20H26N2O2 — CID 14488051

IUPAC2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
SMILESC=C[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C20H26N2O2/c1-3-13-12-22-8-6-16-17-11-15(24-2)4-5-18(17)21-20(16)19(22)10-14(13)7-9-23/h3-5,11,13-14,19,21,23H,1,6-10,12H2,2H3/t13-,14-,19-/m0/s1
InChIKeyTZQSPGQFFCVPHF-NJSLBKSFSA-N
MW326.44 g/mol
LogP3.28
Rot. Bonds4

About 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol

2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol (PubChem CID 14488051) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
PubChem CID14488051
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol
SMILESC=C[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2C[C@@H]1CCO
InChIInChI=1S/C20H26N2O2/c1-3-13-12-22-8-6-16-17-11-15(24-2)4-5-18(17)21-20(16)19(22)10-14(13)7-9-23/h3-5,11,13-14,19,21,23H,1,6-10,12H2,2H3/t13-,14-,19-/m0/s1
InChIKeyTZQSPGQFFCVPHF-NJSLBKSFSA-N
XLogP3.28
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol with MolForge

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Related Compounds

2-(3-ethyl-10-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
CID 14414973
methyl (1S,15R,18R,19R,20R)-18-hydroxy-7-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 163065733
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
CID 72792948
(16S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylic acid
CID 57410639
(1R,15S,16S)-7-methoxy-16,17-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 126489455
methyl (2R)-2-[(2R,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
CID 154497472
3-[(6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-4-methylhexan-1-ol
CID 611941
dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
CID 22298009
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211
1-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-(4-methylphenoxy)ethanone
CID 113090208
(1S)-18-methoxy-1,3,11,12,14,21-hexahydroyohimban
CID 11012165

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol?
The IUPAC name of 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol (CID 14488051) is 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol is C=C[C@H]1CN2CCc3c([nH]c4ccc(OC)cc34)[C@@H]2C[C@@H]1CCO.
What is the InChIKey of 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol?
The InChIKey is TZQSPGQFFCVPHF-NJSLBKSFSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-13-12-22-8-6-16-17-11-15(24-2)4-5-18(17)21-20(16)19(22)10-14(13)7-9-23/h3-5,11,13-14,19,21,23H,1,6-10,12H2,2H3/t13-,14-,19-/m0/s1.
What are the key properties of 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol?
2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol has a molecular weight of 326.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,12bS)-3-ethenyl-9-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]ethanol is sourced from PubChem (CID 14488051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).