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

C19H22N2O — CID 102317931

IUPAC2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC=O
InChIInChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,14,18,20H,7-9,11-12H2,1H3/b13-2+/t14-,18-/m1/s1
InChIKeyBPOHSWSDHJBBKX-JKWQLPJTSA-N
MW294.40 g/mol
LogP3.62
Rot. Bonds2

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

2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde (PubChem CID 102317931) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
PubChem CID102317931
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC=O
InChIInChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,14,18,20H,7-9,11-12H2,1H3/b13-2+/t14-,18-/m1/s1
InChIKeyBPOHSWSDHJBBKX-JKWQLPJTSA-N
XLogP3.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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)-1-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-2-hydroxyethyl] acetate
CID 163075246
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
methyl 2-[(2R,3Z,12bS)-3-(2-phenylmethoxyethylidene)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 15285097
methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate
CID 10939354
5-ethylidene-8-methyl-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),14,16,18-tetraen-9-one
CID 78144140
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
5,7-bis(trimethylsilyl)-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),4,7,14,16,18-hexaen-6-one
CID 11318968
17,18,19-trimethyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban
CID 20703681
[(1S,15S,18R,19R,20S)-18-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-yl]methanol
CID 95560164
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde (CID 102317931) is 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde is C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@H]1CC=O.
What is the InChIKey of 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde?
The InChIKey is BPOHSWSDHJBBKX-JKWQLPJTSA-N. The full InChI is InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,14,18,20H,7-9,11-12H2,1H3/b13-2+/t14-,18-/m1/s1.
What are the key properties of 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde?
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde has a molecular weight of 294.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde is sourced from PubChem (CID 102317931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).