dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate

C22H26N2O4 — CID 22298009

IUPACdimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
SMILESC=CC1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-15-14-7-5-6-8-17(14)23-20(15)18(24)11-16(13)19(21(25)27-2)22(26)28-3/h4-8,13,16,18-19,23H,1,9-12H2,2-3H3
InChIKeyTWBMBWGEWDRLKW-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.85
Rot. Bonds4

About dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate

dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate (PubChem CID 22298009) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
PubChem CID22298009
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namedimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate
SMILESC=CC1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-15-14-7-5-6-8-17(14)23-20(15)18(24)11-16(13)19(21(25)27-2)22(26)28-3/h4-8,13,16,18-19,23H,1,9-12H2,2-3H3
InChIKeyTWBMBWGEWDRLKW-UHFFFAOYSA-N
XLogP2.85
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2R,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
CID 154497472
methyl (2R)-2-[(2S,3R,12bS)-3-ethenyl-9,10-dimethoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate
CID 72792948
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,17S,18R,19R,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 101288058
methyl (1S,15R,19R,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 67955926
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-10-hydroxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
CID 102257258
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate (CID 22298009) is dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate is C=CC1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate?
The InChIKey is TWBMBWGEWDRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-13-12-24-10-9-15-14-7-5-6-8-17(14)23-20(15)18(24)11-16(13)19(21(25)27-2)22(26)28-3/h4-8,13,16,18-19,23H,1,9-12H2,2-3H3.
What are the key properties of dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate?
dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate has a molecular weight of 382.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)propanedioate is sourced from PubChem (CID 22298009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).