diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate

C22H25NO4 — CID 122379673

IUPACdiethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2[nH]c(-c3ccccc3)cc21
InChIInChI=1S/C22H25NO4/c1-4-15-13-22(20(24)26-5-2,21(25)27-6-3)14-19-17(15)12-18(23-19)16-10-8-7-9-11-16/h4,7-12,15,23H,1,5-6,13-14H2,2-3H3/t15-/m0/s1
InChIKeyGQGZJTYKIKNQTC-HNNXBMFYSA-N
MW367.45 g/mol
LogP4.01
Rot. Bonds6

About diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate

diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate (PubChem CID 122379673) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
PubChem CID122379673
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namediethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2[nH]c(-c3ccccc3)cc21
InChIInChI=1S/C22H25NO4/c1-4-15-13-22(20(24)26-5-2,21(25)27-6-3)14-19-17(15)12-18(23-19)16-10-8-7-9-11-16/h4,7-12,15,23H,1,5-6,13-14H2,2-3H3/t15-/m0/s1
InChIKeyGQGZJTYKIKNQTC-HNNXBMFYSA-N
XLogP4.01
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.01
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-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
CID 102314186
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
CID 177396679
diethyl (3aR,5R)-5-methyl-6-oxo-7-phenyl-3,3a,4,5-tetrahydro-1H-indene-2,2-dicarboxylate
CID 100975633
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
dimethyl (4Z)-3-ethenyl-4-(1-phenylpropylidene)cyclopentane-1,1-dicarboxylate
CID 15940750
diethyl 4-fluoro-5,6,7-triphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 122203109
diethyl 9-phenyl-5,7,8,9-tetrahydrobenzo[7]annulene-6,6-dicarboxylate
CID 54763664
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 59398687
diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-[(2-iodophenyl)methyl]propanedioate;diethyl 4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 158114335

Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate?
The IUPAC name of diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate (CID 122379673) is diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate.
What is the SMILES notation for diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate?
The canonical SMILES for diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate is C=C[C@H]1CC(C(=O)OCC)(C(=O)OCC)Cc2[nH]c(-c3ccccc3)cc21.
What is the InChIKey of diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate?
The InChIKey is GQGZJTYKIKNQTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-15-13-22(20(24)26-5-2,21(25)27-6-3)14-19-17(15)12-18(23-19)16-10-8-7-9-11-16/h4,7-12,15,23H,1,5-6,13-14H2,2-3H3/t15-/m0/s1.
What are the key properties of diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate?
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate is sourced from PubChem (CID 122379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).