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

C19H22N2O3 — CID 101256710

IUPACethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@]12C
InChIInChI=1S/C19H22N2O3/c1-3-24-18(23)14-8-9-16(22)21-11-10-13-12-6-4-5-7-15(12)20-17(13)19(14,21)2/h4-7,14,20H,3,8-11H2,1-2H3/t14-,19+/m1/s1
InChIKeyCEGKKCRQVYMHFD-KUHUBIRLSA-N
MW326.40 g/mol
LogP2.74
Rot. Bonds2

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

ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate (PubChem CID 101256710) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
PubChem CID101256710
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Nameethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@]12C
InChIInChI=1S/C19H22N2O3/c1-3-24-18(23)14-8-9-16(22)21-11-10-13-12-6-4-5-7-15(12)20-17(13)19(14,21)2/h4-7,14,20H,3,8-11H2,1-2H3/t14-,19+/m1/s1
InChIKeyCEGKKCRQVYMHFD-KUHUBIRLSA-N
XLogP2.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate with MolForge

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Related Compounds

1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
CID 101256721
ethyl (1S,11bR)-11b-methyl-4-oxo-2,3,4a,5,6,11-hexahydro-1H-benzo[a]carbazole-1-carboxylate
CID 10358966
ethyl spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-2-carboxylate
CID 143235035
ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
ethyl 2-oxo-2-(3-oxo-2,4-dihydro-1H-cyclopenta[b]indol-2-yl)acetate
CID 3839231
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
(11bR)-11b-methyl-6,11-dihydro-5H-indolizino[8,7-b]indol-3-one
CID 23789353
ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 3761803
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate?
The IUPAC name of ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate (CID 101256710) is ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate.
What is the SMILES notation for ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate?
The canonical SMILES for ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate is CCOC(=O)[C@H]1CCC(=O)N2CCc3c([nH]c4ccccc34)[C@]12C.
What is the InChIKey of ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate?
The InChIKey is CEGKKCRQVYMHFD-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-24-18(23)14-8-9-16(22)21-11-10-13-12-6-4-5-7-15(12)20-17(13)19(14,21)2/h4-7,14,20H,3,8-11H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate?
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate is sourced from PubChem (CID 101256710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).