(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol

C21H30N2O — CID 139095870

IUPAC(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
SMILESC=CC[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C.CCO
InChIInChI=1S/C19H24N2.C2H6O/c1-3-6-14-9-10-18-19-16(11-12-21(18)13(14)2)15-7-4-5-8-17(15)20-19;1-2-3/h3-5,7-8,13-14,18,20H,1,6,9-12H2,2H3;3H,2H2,1H3/t13-,14-,18-;/m0./s1
InChIKeyGBFSATRSMAZULN-PTUULJOSSA-N
MW326.48 g/mol
LogP4.44
Rot. Bonds2

About (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol

(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol (PubChem CID 139095870) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol.

Molecular Properties

Compound Name(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
PubChem CID139095870
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
SMILESC=CC[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C.CCO
InChIInChI=1S/C19H24N2.C2H6O/c1-3-6-14-9-10-18-19-16(11-12-21(18)13(14)2)15-7-4-5-8-17(15)20-19;1-2-3/h3-5,7-8,13-14,18,20H,1,6,9-12H2,2H3;3H,2H2,1H3/t13-,14-,18-;/m0./s1
InChIKeyGBFSATRSMAZULN-PTUULJOSSA-N
XLogP4.44
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
CID 56953704
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]-6-hydroxypiperidin-2-one
CID 10065807
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
CID 1403540
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
CID 139095869
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
CID 11724637
[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
CID 11324299
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-15-ol
CID 139467809
(1S,18R,19R,20S)-19-ethenyl-18-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 11809837
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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol?
The IUPAC name of (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol (CID 139095870) is (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol.
What is the SMILES notation for (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol?
The canonical SMILES for (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol is C=CC[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1C.CCO.
What is the InChIKey of (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol?
The InChIKey is GBFSATRSMAZULN-PTUULJOSSA-N. The full InChI is InChI=1S/C19H24N2.C2H6O/c1-3-6-14-9-10-18-19-16(11-12-21(18)13(14)2)15-7-4-5-8-17(15)20-19;1-2-3/h3-5,7-8,13-14,18,20H,1,6,9-12H2,2H3;3H,2H2,1H3/t13-,14-,18-;/m0./s1.
What are the key properties of (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol?
(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol has a molecular weight of 326.48 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol is sourced from PubChem (CID 139095870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).