1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane

C23H38N2O — CID 90962597

IUPAC1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C17H20N2O.3C2H6/c1-11(20)12-6-4-9-19-10-8-14-13-5-2-3-7-15(13)18-16(14)17(12)19;3*1-2/h2-3,5,7,12,17-18H,4,6,8-10H2,1H3;3*1-2H3/t12-,17-;;;/m0.../s1
InChIKeyCAIYOKZABNDZMF-BQDCGXNJSA-N
MW358.57 g/mol
LogP6.14
Rot. Bonds1

About 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane

1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane (PubChem CID 90962597) has the molecular formula C23H38N2O and a molecular weight of 358.57 g/mol. Its IUPAC name is 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
PubChem CID90962597
Molecular FormulaC23H38N2O
Molecular Weight358.57 g/mol
Exact Mass358.30
IUPAC Name1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
SMILESCC.CC.CC.CC(=O)[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C17H20N2O.3C2H6/c1-11(20)12-6-4-9-19-10-8-14-13-5-2-3-7-15(13)18-16(14)17(12)19;3*1-2/h2-3,5,7,12,17-18H,4,6,8-10H2,1H3;3*1-2H3/t12-,17-;;;/m0.../s1
InChIKeyCAIYOKZABNDZMF-BQDCGXNJSA-N
XLogP6.14
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
CID 10171643
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone
CID 163029583
1-(1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl)ethanone
CID 73233018
(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
CID 10125500
(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
CID 10803060
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
CID 11069611
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-16-carboxylic acid
CID 71238916

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane?
The IUPAC name of 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane (CID 90962597) is 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane?
The canonical SMILES for 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane is CC.CC.CC.CC(=O)[C@@H]1CCCN2CCc3c([nH]c4ccccc34)[C@H]12.
What is the InChIKey of 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane?
The InChIKey is CAIYOKZABNDZMF-BQDCGXNJSA-N. The full InChI is InChI=1S/C17H20N2O.3C2H6/c1-11(20)12-6-4-9-19-10-8-14-13-5-2-3-7-15(13)18-16(14)17(12)19;3*1-2/h2-3,5,7,12,17-18H,4,6,8-10H2,1H3;3*1-2H3/t12-,17-;;;/m0.../s1.
What are the key properties of 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane?
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane has a molecular weight of 358.57 g/mol, XLogP of 6.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane is sourced from PubChem (CID 90962597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).