2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate

C20H26N2O4S — CID 101344153

IUPAC2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate
SMILESCC[C@]1(CCOS(C)(=O)=O)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C20H26N2O4S/c1-3-20(11-13-26-27(2,24)25)10-8-17(23)22-12-9-15-14-6-4-5-7-16(14)21-18(15)19(20)22/h4-7,19,21H,3,8-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyGXEPZZIMPZHEDD-VQTJNVASSA-N
MW390.51 g/mol
LogP3.15
Rot. Bonds5

About 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate

2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate (PubChem CID 101344153) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate
PubChem CID101344153
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate
SMILESCC[C@]1(CCOS(C)(=O)=O)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C20H26N2O4S/c1-3-20(11-13-26-27(2,24)25)10-8-17(23)22-12-9-15-14-6-4-5-7-16(14)21-18(15)19(20)22/h4-7,19,21H,3,8-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyGXEPZZIMPZHEDD-VQTJNVASSA-N
XLogP3.15
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 134990220
(1S)-1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-4-one
CID 100999689
3-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propan-1-amine
CID 21406402
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoic acid
CID 131713638
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-cyclopropylpropanamide
CID 70416982
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 70417409
3-[(1R,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]-2-hydroxypropanoic acid
CID 22827346
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679
[(1R,12bR)-1-propyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10149526
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate (CID 101344153) is 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate is CC[C@]1(CCOS(C)(=O)=O)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate?
The InChIKey is GXEPZZIMPZHEDD-VQTJNVASSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-20(11-13-26-27(2,24)25)10-8-17(23)22-12-9-15-14-6-4-5-7-16(14)21-18(15)19(20)22/h4-7,19,21H,3,8-13H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate?
2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate has a molecular weight of 390.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 101344153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).