methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate

C20H24N2O2 — CID 5383331

IUPACmethyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
SMILESC/C=C1\CN2CCc3c(n(C)c4ccccc34)C2CC1C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-4-13-12-22-10-9-15-14-7-5-6-8-17(14)21(2)19(15)18(22)11-16(13)20(23)24-3/h4-8,16,18H,9-12H2,1-3H3/b13-4+
InChIKeyOCRBHSJNSWODRC-YIXHJXPBSA-N
MW324.42 g/mol
LogP3.22
Rot. Bonds1

About methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate

methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate (PubChem CID 5383331) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
PubChem CID5383331
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namemethyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate
SMILESC/C=C1\CN2CCc3c(n(C)c4ccccc34)C2CC1C(=O)OC
InChIInChI=1S/C20H24N2O2/c1-4-13-12-22-10-9-15-14-7-5-6-8-17(14)21(2)19(15)18(22)11-16(13)20(23)24-3/h4-8,16,18H,9-12H2,1-3H3/b13-4+
InChIKeyOCRBHSJNSWODRC-YIXHJXPBSA-N
XLogP3.22
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate with MolForge

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Related Compounds

methyl (10R,11S,12R)-12-ethenyl-8-methyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10040228
methyl (Z)-2-[(3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
CID 130427206
methyl (10S,11R,12S)-8-methyl-12-phenyl-8,13-diazatetracyclo[7.6.0.02,7.010,13]pentadeca-1(9),2,4,6-tetraene-11-carboxylate
CID 10066210
methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-12-id-2-yl]-3-methoxyprop-2-enoate
CID 162838463
methoxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
CID 59994462
methyl (1S,11S,12R,13E)-13-ethylidene-15-(2-hydroxyethyl)-3-methyl-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 11792452
nitrooxymethyl 3-methyl-11,12,14,15,16,17,20,21-octahydro-1H-yohimban-19-carboxylate
CID 59916185
methyl (Z)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enoate
CID 10939354
methyl (1S,11S,12R,13E)-13-ethylidene-3-methyl-15-(2-methylsulfonyloxyethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 10574761
16-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-5-one
CID 72724645
methyl 2-[(2R,3R,12bR)-12-benzyl-3-ethyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetate
CID 10916726
methyl 9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84613051

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate?
The IUPAC name of methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate (CID 5383331) is methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate.
What is the SMILES notation for methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate?
The canonical SMILES for methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate is C/C=C1\CN2CCc3c(n(C)c4ccccc34)C2CC1C(=O)OC.
What is the InChIKey of methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate?
The InChIKey is OCRBHSJNSWODRC-YIXHJXPBSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-4-13-12-22-10-9-15-14-7-5-6-8-17(14)21(2)19(15)18(22)11-16(13)20(23)24-3/h4-8,16,18H,9-12H2,1-3H3/b13-4+.
What are the key properties of methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate?
methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-ethylidene-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-2-carboxylate is sourced from PubChem (CID 5383331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).