[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C21H17NO5 — CID 2659552

IUPAC[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=COCCO1
InChIInChI=1S/C21H17NO5/c23-19(16-12-22-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(24)18-13-25-10-11-26-18/h1-9,12-13,20,22H,10-11H2/t20-/m1/s1
InChIKeyUFGLKDXOPHXCSO-HXUWFJFHSA-N
MW363.37 g/mol
LogP3.52
Rot. Bonds5

About [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2659552) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2659552
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=COCCO1
InChIInChI=1S/C21H17NO5/c23-19(16-12-22-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(24)18-13-25-10-11-26-18/h1-9,12-13,20,22H,10-11H2/t20-/m1/s1
InChIKeyUFGLKDXOPHXCSO-HXUWFJFHSA-N
XLogP3.52
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763076
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406892
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-fluorophenyl)acetate
CID 3574939
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
trans-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019706
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 4016588

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2659552) is [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1)C1=COCCO1.
What is the InChIKey of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is UFGLKDXOPHXCSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17NO5/c23-19(16-12-22-17-9-5-4-8-15(16)17)20(14-6-2-1-3-7-14)27-21(24)18-13-25-10-11-26-18/h1-9,12-13,20,22H,10-11H2/t20-/m1/s1.
What are the key properties of [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2659552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).