methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate

C21H27N3O3 — CID 88717058

IUPACmethyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate
SMILESCCC1CN2CCCC(CC(=NO)C(=O)OC)C2c2[nH]c3ccccc3c21
InChIInChI=1S/C21H27N3O3/c1-3-13-12-24-10-6-7-14(11-17(23-26)21(25)27-2)20(24)19-18(13)15-8-4-5-9-16(15)22-19/h4-5,8-9,13-14,20,22,26H,3,6-7,10-12H2,1-2H3
InChIKeyJSEAOTDBHPXAFW-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.82
Rot. Bonds4

About methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate

methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate (PubChem CID 88717058) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namemethyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate
PubChem CID88717058
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate
SMILESCCC1CN2CCCC(CC(=NO)C(=O)OC)C2c2[nH]c3ccccc3c21
InChIInChI=1S/C21H27N3O3/c1-3-13-12-24-10-6-7-14(11-17(23-26)21(25)27-2)20(24)19-18(13)15-8-4-5-9-16(15)22-19/h4-5,8-9,13-14,20,22,26H,3,6-7,10-12H2,1-2H3
InChIKeyJSEAOTDBHPXAFW-UHFFFAOYSA-N
XLogP3.82
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(7S,12bS)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-2-hydroxyiminopropanoate
CID 88716305
7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
CID 70531608
(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one
CID 88848556
3-(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoic acid
CID 131713638
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
methyl (E)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3039336
methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 3000341
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
[(1S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]methyl 4-methylbenzenesulfonate
CID 11069611
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
methyl (2S,7S)-7-ethyl-8-oxo-3,10-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),11,13,15-tetraene-3-carboxylate
CID 25139705

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate?
The IUPAC name of methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate (CID 88717058) is methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate.
What is the SMILES notation for methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate?
The canonical SMILES for methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate is CCC1CN2CCCC(CC(=NO)C(=O)OC)C2c2[nH]c3ccccc3c21.
What is the InChIKey of methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate?
The InChIKey is JSEAOTDBHPXAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-13-12-24-10-6-7-14(11-17(23-26)21(25)27-2)20(24)19-18(13)15-8-4-5-9-16(15)22-19/h4-5,8-9,13-14,20,22,26H,3,6-7,10-12H2,1-2H3.
What are the key properties of methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate?
methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate has a molecular weight of 369.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate is sourced from PubChem (CID 88717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).