diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate

C30H33NO6 — CID 177395321

IUPACdiethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=CCC(/C=C/C2(O)C(=O)N(Cc3ccccc3)c3ccc(C)cc32)(C(=O)OCC)CC1
InChIInChI=1S/C30H33NO6/c1-4-36-26(32)23-13-15-29(16-14-23,28(34)37-5-2)17-18-30(35)24-19-21(3)11-12-25(24)31(27(30)33)20-22-9-7-6-8-10-22/h6-13,17-19,35H,4-5,14-16,20H2,1-3H3/b18-17+
InChIKeyXAJHVFQUQZGHRG-ISLYRVAYSA-N
MW503.60 g/mol
LogP4.51
Rot. Bonds8

About diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate

diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate (PubChem CID 177395321) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate
PubChem CID177395321
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Namediethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate
SMILESCCOC(=O)C1=CCC(/C=C/C2(O)C(=O)N(Cc3ccccc3)c3ccc(C)cc32)(C(=O)OCC)CC1
InChIInChI=1S/C30H33NO6/c1-4-36-26(32)23-13-15-29(16-14-23,28(34)37-5-2)17-18-30(35)24-19-21(3)11-12-25(24)31(27(30)33)20-22-9-7-6-8-10-22/h6-13,17-19,35H,4-5,14-16,20H2,1-3H3/b18-17+
InChIKeyXAJHVFQUQZGHRG-ISLYRVAYSA-N
XLogP4.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-benzyl-4-(1-benzyl-3-hydroxy-5-methoxy-2-oxoindol-3-yl)buta-2,3-dienoate
CID 102487576
1-benzyl-3-hydroxy-5-methyl-3-[(E)-1-phenylprop-1-enyl]indol-2-one
CID 132571208
1-benzyl-3-hydroxy-5-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 162398531
CID 132544016
CID 132544016
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
ethyl 2-methyl-5,5-dioxo-10a-phenyl-7,10-dihydropyrido[1,2-b][1,2]benzothiazole-8-carboxylate
CID 71480671
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
(2R)-1'-benzyl-5'-methylspiro[3H-pyran-2,3'-indole]-2',6-dione
CID 122213350
(3R)-3-amino-1-benzyl-5-methyl-3-(2-phenylethynyl)indol-2-one
CID 57379529
1'-benzyl-5',7-dimethylspiro[3,4-dihydro-2H-cyclopenta[b]quinoline-9,3'-indole]-1,2'-dione
CID 102235008
1-benzyl-5-chloro-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4065671

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate?
The IUPAC name of diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate (CID 177395321) is diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate?
The canonical SMILES for diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate is CCOC(=O)C1=CCC(/C=C/C2(O)C(=O)N(Cc3ccccc3)c3ccc(C)cc32)(C(=O)OCC)CC1.
What is the InChIKey of diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate?
The InChIKey is XAJHVFQUQZGHRG-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-4-36-26(32)23-13-15-29(16-14-23,28(34)37-5-2)17-18-30(35)24-19-21(3)11-12-25(24)31(27(30)33)20-22-9-7-6-8-10-22/h6-13,17-19,35H,4-5,14-16,20H2,1-3H3/b18-17+.
What are the key properties of diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate?
diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(E)-2-(1-benzyl-3-hydroxy-5-methyl-2-oxoindol-3-yl)ethenyl]cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 177395321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).