2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate

C21H28N2O3 — CID 15161606

IUPAC2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate
SMILESCCC(COC(C)=O)[C@H]1CCN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1
InChIInChI=1S/C21H28N2O3/c1-3-14(12-26-13(2)24)15-6-8-23-9-7-17-18-11-16(25)4-5-19(18)22-21(17)20(23)10-15/h4-5,11,14-15,20,22,25H,3,6-10,12H2,1-2H3/t14?,15-,20-/m0/s1
InChIKeyVSYRWPSENURDKW-NEYBVYDXSA-N
MW356.47 g/mol
LogP3.77
Rot. Bonds4

About 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate

2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate (PubChem CID 15161606) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate.

Molecular Properties

Compound Name2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate
PubChem CID15161606
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate
SMILESCCC(COC(C)=O)[C@H]1CCN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1
InChIInChI=1S/C21H28N2O3/c1-3-14(12-26-13(2)24)15-6-8-23-9-7-17-18-11-16(25)4-5-19(18)22-21(17)20(23)10-15/h4-5,11,14-15,20,22,25H,3,6-10,12H2,1-2H3/t14?,15-,20-/m0/s1
InChIKeyVSYRWPSENURDKW-NEYBVYDXSA-N
XLogP3.77
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 90248602
1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 45097462
bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
CID 161411981
N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
CID 90675258
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
[(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
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
ethyl 6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 70288110
methyl (2S,12bS)-9-hydroxy-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
CID 72792886
(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid
CID 11188751

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate?
The IUPAC name of 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate (CID 15161606) is 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate.
What is the SMILES notation for 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate?
The canonical SMILES for 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate is CCC(COC(C)=O)[C@H]1CCN2CCc3c([nH]c4ccc(O)cc34)[C@@H]2C1.
What is the InChIKey of 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate?
The InChIKey is VSYRWPSENURDKW-NEYBVYDXSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-14(12-26-13(2)24)15-6-8-23-9-7-17-18-11-16(25)4-5-19(18)22-21(17)20(23)10-15/h4-5,11,14-15,20,22,25H,3,6-10,12H2,1-2H3/t14?,15-,20-/m0/s1.
What are the key properties of 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate?
2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate has a molecular weight of 356.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,12bS)-9-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]butyl acetate is sourced from PubChem (CID 15161606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).