methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate

C21H26N2O3 — CID 134990220

IUPACmethyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C21H26N2O3/c1-3-21(12-9-18(25)26-2)11-8-17(24)23-13-10-15-14-6-4-5-7-16(14)22-19(15)20(21)23/h4-7,20,22H,3,8-13H2,1-2H3/t20-,21+/m1/s1
InChIKeyJOFKMCODCAAYLX-RTWAWAEBSA-N
MW354.45 g/mol
LogP3.74
Rot. Bonds4

About methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate

methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate (PubChem CID 134990220) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
PubChem CID134990220
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namemethyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21
InChIInChI=1S/C21H26N2O3/c1-3-21(12-9-18(25)26-2)11-8-17(24)23-13-10-15-14-6-4-5-7-16(14)22-19(15)20(21)23/h4-7,20,22H,3,8-13H2,1-2H3/t20-,21+/m1/s1
InChIKeyJOFKMCODCAAYLX-RTWAWAEBSA-N
XLogP3.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,12bR)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]ethyl methanesulfonate
CID 101344153
(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
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
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-(1-ethyl-2,3,5,6,11,11b-hexahydroindolizino[8,7-b]indol-1-yl)propanoic acid
CID 70534301
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
methyl 3-[(1R,12bS)-1-ethyl-10-nitro-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]propanoate
CID 70417322
(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate (CID 134990220) is methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate is CC[C@@]1(CCC(=O)OC)CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]21.
What is the InChIKey of methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
The InChIKey is JOFKMCODCAAYLX-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-21(12-9-18(25)26-2)11-8-17(24)23-13-10-15-14-6-4-5-7-16(14)22-19(15)20(21)23/h4-7,20,22H,3,8-13H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate?
methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate has a molecular weight of 354.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,12bS)-1-ethyl-4-oxo-2,3,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-1-yl]propanoate is sourced from PubChem (CID 134990220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).