(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid

C27H21NO5 — CID 24874092

IUPAC(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid
SMILESCCOC(=O)/C(C(=O)C(=O)O)=C(\c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H21NO5/c1-2-33-27(32)23(25(29)26(30)31)21(17-11-5-3-6-12-17)22-19-15-9-10-16-20(19)28-24(22)18-13-7-4-8-14-18/h3-16,28H,2H2,1H3,(H,30,31)/b23-21+
InChIKeyKLMFVTVOFMMELJ-XTQSDGFTSA-N
MW439.47 g/mol
LogP4.85
Rot. Bonds7

About (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid

(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid (PubChem CID 24874092) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid
PubChem CID24874092
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid
SMILESCCOC(=O)/C(C(=O)C(=O)O)=C(\c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C27H21NO5/c1-2-33-27(32)23(25(29)26(30)31)21(17-11-5-3-6-12-17)22-19-15-9-10-16-20(19)28-24(22)18-13-7-4-8-14-18/h3-16,28H,2H2,1H3,(H,30,31)/b23-21+
InChIKeyKLMFVTVOFMMELJ-XTQSDGFTSA-N
XLogP4.85
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 2,5-dimethyl-4-(2-phenyl-1H-indol-3-yl)furan-3-carboxylate
CID 10406161
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436
ethyl 4-[2-(2-phenyl-1H-indol-3-yl)phenyl]benzoate
CID 11441462
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 2-(2-tert-butyl-1H-indol-3-yl)-2-oxoacetate
CID 12904507
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid?
The IUPAC name of (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid (CID 24874092) is (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid is CCOC(=O)/C(C(=O)C(=O)O)=C(\c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid?
The InChIKey is KLMFVTVOFMMELJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21NO5/c1-2-33-27(32)23(25(29)26(30)31)21(17-11-5-3-6-12-17)22-19-15-9-10-16-20(19)28-24(22)18-13-7-4-8-14-18/h3-16,28H,2H2,1H3,(H,30,31)/b23-21+.
What are the key properties of (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid?
(E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxycarbonyl-2-oxo-4-phenyl-4-(2-phenyl-1H-indol-3-yl)but-3-enoic acid is sourced from PubChem (CID 24874092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).