[(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

C21H26N2O3 — CID 163075246

IUPAC[(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
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@H](CO)OC(C)=O
InChIInChI=1S/C21H26N2O3/c1-3-14-11-23-9-8-16-15-6-4-5-7-18(15)22-21(16)19(23)10-17(14)20(12-24)26-13(2)25/h3-7,17,19-20,22,24H,8-12H2,1-2H3/b14-3+/t17-,19+,20-/m0/s1
InChIKeyVURLZBDQVPJJTL-CXRHLERLSA-N
MW354.45 g/mol
LogP2.96
Rot. Bonds3

About [(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

[(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 (PubChem CID 163075246) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163075246
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(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
SMILESC/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@H](CO)OC(C)=O
InChIInChI=1S/C21H26N2O3/c1-3-14-11-23-9-8-16-15-6-4-5-7-18(15)22-21(16)19(23)10-17(14)20(12-24)26-13(2)25/h3-7,17,19-20,22,24H,8-12H2,1-2H3/b14-3+/t17-,19+,20-/m0/s1
InChIKeyVURLZBDQVPJJTL-CXRHLERLSA-N
XLogP2.96
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
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
(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
methyl (2S)-2-[(2R,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2R,3R)-3-ethyl-2-(2-hydroxyethyl)-1,2,3,4,12,12b-hexahydroindolo[2,3-a]quinolizin-7-yl]propanoate
CID 163168012
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
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
methyl 2-[(2R,3Z,12bS)-3-ethylidene-8-methoxy-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3,3-dimethoxypropanoate
CID 11091256
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
dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
CID 22298009
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C1\CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1[C@H](CO)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is VURLZBDQVPJJTL-CXRHLERLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-14-11-23-9-8-16-15-6-4-5-7-18(15)22-21(16)19(23)10-17(14)20(12-24)26-13(2)25/h3-7,17,19-20,22,24H,8-12H2,1-2H3/b14-3+/t17-,19+,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 354.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163075246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).