methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

C21H24N2O3 — CID 14104936

IUPACmethyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESC/C=C(/CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11,16,19,22,24H,8-10,12H2,1-2H3/b13-3-/t16-,19+/m1/s1
InChIKeyFRUFGLJBMBUARK-QEZRQADBSA-N
MW352.43 g/mol
LogP3.08
Rot. Bonds3

About methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate

methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (PubChem CID 14104936) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
PubChem CID14104936
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
SMILESC/C=C(/CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC
InChIInChI=1S/C21H24N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11,16,19,22,24H,8-10,12H2,1-2H3/b13-3-/t16-,19+/m1/s1
InChIKeyFRUFGLJBMBUARK-QEZRQADBSA-N
XLogP3.08
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.08
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 methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-(1-hydroxybutan-2-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 624665
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CID 72792886
methyl (2R,12bR)-2-(3-chlorophenyl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 102097540
dimethyl 2-(1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-3-ylmethylidene)propanedioate
CID 10970571
dimethyl (1S,12bS)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-1,3-dicarboxylate
CID 14947731
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
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 4-oxo-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-3-carboxylate
CID 10756340
methyl 1,3,11,12-tetrahydroyohimban-19-carboxylate
CID 163117096
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 (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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The IUPAC name of methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate (CID 14104936) is methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate.
What is the SMILES notation for methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The canonical SMILES for methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is C/C=C(/CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC.
What is the InChIKey of methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
The InChIKey is FRUFGLJBMBUARK-QEZRQADBSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11,16,19,22,24H,8-10,12H2,1-2H3/b13-3-/t16-,19+/m1/s1.
What are the key properties of methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate?
methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,12bS)-2-[(E)-1-hydroxybut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate is sourced from PubChem (CID 14104936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).