1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone

C19H22N2O — CID 163029583

IUPAC1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone
SMILESC/C=C1\[C@@H](C(C)=O)CCN2CCc3c([nH]c4ccccc34)[C@@H]12
InChIInChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19-/m1/s1
InChIKeyVJQGSWILQPMNPT-BLHVMSCASA-N
MW294.40 g/mol
LogP3.62
Rot. Bonds1

About 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone

1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone (PubChem CID 163029583) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone
PubChem CID163029583
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone
SMILESC/C=C1\[C@@H](C(C)=O)CCN2CCc3c([nH]c4ccccc34)[C@@H]12
InChIInChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19-/m1/s1
InChIKeyVJQGSWILQPMNPT-BLHVMSCASA-N
XLogP3.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
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

1-(1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl)ethanone
CID 73233018
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379
2-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-2-ol
CID 10171643
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
CID 135563728
1-[4-[(1R)-2,3,4,9-tetrahydro-1H-carbazole-1-carbonyl]piperazin-1-yl]ethanone
CID 29258867
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
1-[1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 541056
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
CID 130427206

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone?
The IUPAC name of 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone (CID 163029583) is 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone.
What is the SMILES notation for 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone?
The canonical SMILES for 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone is C/C=C1\[C@@H](C(C)=O)CCN2CCc3c([nH]c4ccccc34)[C@@H]12.
What is the InChIKey of 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone?
The InChIKey is VJQGSWILQPMNPT-BLHVMSCASA-N. The full InChI is InChI=1S/C19H22N2O/c1-3-13-14(12(2)22)8-10-21-11-9-16-15-6-4-5-7-17(15)20-18(16)19(13)21/h3-7,14,19-20H,8-11H2,1-2H3/b13-3+/t14-,19-/m1/s1.
What are the key properties of 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone?
1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone has a molecular weight of 294.40 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,2S,12bR)-1-ethylidene-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-2-yl]ethanone is sourced from PubChem (CID 163029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).