1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate

C22H19NO5 — CID 7851494

IUPAC1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H19NO5/c1-2-27-19(25)12-13-20(26)28-14-18(24)21-16-10-6-7-11-17(16)23-22(21)15-8-4-3-5-9-15/h3-13,23H,2,14H2,1H3/b13-12+
InChIKeyBLOCERVYOPHTTA-OUKQBFOZSA-N
MW377.40 g/mol
LogP3.68
Rot. Bonds7

About 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate (PubChem CID 7851494) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
PubChem CID7851494
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C22H19NO5/c1-2-27-19(25)12-13-20(26)28-14-18(24)21-16-10-6-7-11-17(16)23-22(21)15-8-4-3-5-9-15/h3-13,23H,2,14H2,1H3/b13-12+
InChIKeyBLOCERVYOPHTTA-OUKQBFOZSA-N
XLogP3.68
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-ethoxybenzoate
CID 7758132
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191600
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599864
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46796030
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-(acetamidomethyl)benzoate
CID 46818951
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
2-(4-chloro-2-methylphenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2568914
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 41047442
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (3R)-oxolane-3-carboxylate
CID 95354546

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate (CID 7851494) is 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is BLOCERVYOPHTTA-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H19NO5/c1-2-27-19(25)12-13-20(26)28-14-18(24)21-16-10-6-7-11-17(16)23-22(21)15-8-4-3-5-9-15/h3-13,23H,2,14H2,1H3/b13-12+.
What are the key properties of 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 377.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 7851494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).