diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate

C20H23NO4 — CID 102314186

IUPACdiethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H23NO4/c1-4-13-11-20(18(22)24-5-2,19(23)25-6-3)12-15-14-9-7-8-10-16(14)21-17(13)15/h4,7-10,13,21H,1,5-6,11-12H2,2-3H3/t13-/m0/s1
InChIKeyNBSSAULTSKGEMH-ZDUSSCGKSA-N
MW341.41 g/mol
LogP3.50
Rot. Bonds5

About diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate

diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate (PubChem CID 102314186) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
PubChem CID102314186
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namediethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C20H23NO4/c1-4-13-11-20(18(22)24-5-2,19(23)25-6-3)12-15-14-9-7-8-10-16(14)21-17(13)15/h4,7-10,13,21H,1,5-6,11-12H2,2-3H3/t13-/m0/s1
InChIKeyNBSSAULTSKGEMH-ZDUSSCGKSA-N
XLogP3.50
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1R)-1-ethyl-1,2,4,9-tetrahydropyrido[3,4-b]indole-3,3-dicarboxylate
CID 101391443
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
CID 122379673
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 122203109
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
ethyl 2-[(2S)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]acetate
CID 11470561
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368
ethyl 7-formyl-5,5-dimethyl-8-oxo-7,9-dihydro-6H-carbazole-3-carboxylate
CID 89418834
ethyl 2-oxo-2-(3-oxo-2,4-dihydro-1H-cyclopenta[b]indol-2-yl)acetate
CID 3839231

Frequently Asked Questions

What is the IUPAC name of diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate?
The IUPAC name of diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate (CID 102314186) is diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2c1[nH]c1ccccc21.
What is the InChIKey of diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate?
The InChIKey is NBSSAULTSKGEMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-13-11-20(18(22)24-5-2,19(23)25-6-3)12-15-14-9-7-8-10-16(14)21-17(13)15/h4,7-10,13,21H,1,5-6,11-12H2,2-3H3/t13-/m0/s1.
What are the key properties of diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate?
diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate is sourced from PubChem (CID 102314186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).