ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate

C34H33NO4 — CID 155662747

IUPACethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(c2ccc(C)cc2)/C(=C(\O)c2cn(Cc3ccccc3)c3ccccc23)C(=O)CCCC1
InChIInChI=1S/C34H33NO4/c1-3-39-34(38)27-14-8-10-16-30(36)32(31(27)25-19-17-23(2)18-20-25)33(37)28-22-35(21-24-11-5-4-6-12-24)29-15-9-7-13-26(28)29/h4-7,9,11-13,15,17-20,22,37H,3,8,10,14,16,21H2,1-2H3/b31-27+,33-32-
InChIKeyYDGRCEORVUEKCZ-FYGKBJFBSA-N
MW519.64 g/mol
LogP7.43
Rot. Bonds6

About ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate

ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate (PubChem CID 155662747) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate
PubChem CID155662747
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Nameethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate
SMILESCCOC(=O)/C1=C(c2ccc(C)cc2)/C(=C(\O)c2cn(Cc3ccccc3)c3ccccc23)C(=O)CCCC1
InChIInChI=1S/C34H33NO4/c1-3-39-34(38)27-14-8-10-16-30(36)32(31(27)25-19-17-23(2)18-20-25)33(37)28-22-35(21-24-11-5-4-6-12-24)29-15-9-7-13-26(28)29/h4-7,9,11-13,15,17-20,22,37H,3,8,10,14,16,21H2,1-2H3/b31-27+,33-32-
InChIKeyYDGRCEORVUEKCZ-FYGKBJFBSA-N
XLogP7.43
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 20846074
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
4-[1-[(4-methylphenyl)methyl]indol-3-yl]-2,4-dioxobutanoic acid
CID 73292047
ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
(2,3,4,5,6-pentafluorophenyl) 1-benzylindole-3-carboxylate
CID 16681599
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
1-(1-benzylindol-3-yl)ethanimine;propanoic acid
CID 144937842
(1-methylpiperidin-2-yl)methyl 1-benzylindole-3-carboxylate
CID 19891962

Frequently Asked Questions

What is the IUPAC name of ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate?
The IUPAC name of ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate (CID 155662747) is ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate.
What is the SMILES notation for ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate?
The canonical SMILES for ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate is CCOC(=O)/C1=C(c2ccc(C)cc2)/C(=C(\O)c2cn(Cc3ccccc3)c3ccccc23)C(=O)CCCC1.
What is the InChIKey of ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate?
The InChIKey is YDGRCEORVUEKCZ-FYGKBJFBSA-N. The full InChI is InChI=1S/C34H33NO4/c1-3-39-34(38)27-14-8-10-16-30(36)32(31(27)25-19-17-23(2)18-20-25)33(37)28-22-35(21-24-11-5-4-6-12-24)29-15-9-7-13-26(28)29/h4-7,9,11-13,15,17-20,22,37H,3,8,10,14,16,21H2,1-2H3/b31-27+,33-32-.
What are the key properties of ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate?
ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E,3E)-3-[(1-benzylindol-3-yl)-hydroxymethylidene]-2-(4-methylphenyl)-4-oxocyclooctene-1-carboxylate is sourced from PubChem (CID 155662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).