[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate

C28H20N2O3 — CID 18286630

IUPAC[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C28H20N2O3/c31-26(17-16-21-15-14-19-8-4-6-12-24(19)30-21)33-28(20-9-2-1-3-10-20)27(32)23-18-29-25-13-7-5-11-22(23)25/h1-18,28-29H/b17-16+
InChIKeyHOJMQGZODUOXQK-WUKNDPDISA-N
MW432.48 g/mol
LogP5.90
Rot. Bonds6

About [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 18286630) has the molecular formula C28H20N2O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID18286630
Molecular FormulaC28H20N2O3
Molecular Weight432.48 g/mol
Exact Mass432.15
IUPAC Name[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(/C=C/c1ccc2ccccc2n1)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C28H20N2O3/c31-26(17-16-21-15-14-19-8-4-6-12-24(19)30-21)33-28(20-9-2-1-3-10-20)27(32)23-18-29-25-13-7-5-11-22(23)25/h1-18,28-29H/b17-16+
InChIKeyHOJMQGZODUOXQK-WUKNDPDISA-N
XLogP5.90
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate with MolForge

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Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2096896
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 4016588
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954517
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 4565709
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 18286630) is [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(/C=C/c1ccc2ccccc2n1)OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is HOJMQGZODUOXQK-WUKNDPDISA-N. The full InChI is InChI=1S/C28H20N2O3/c31-26(17-16-21-15-14-19-8-4-6-12-24(19)30-21)33-28(20-9-2-1-3-10-20)27(32)23-18-29-25-13-7-5-11-22(23)25/h1-18,28-29H/b17-16+.
What are the key properties of [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 432.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 18286630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).