methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C20H21N3O6 — CID 3685515

IUPACmethyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H21N3O6/c1-28-19(26)16-11-29-20(27)23(16)12-6-8-22(9-7-12)18(25)17(24)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12,16,21H,6-9,11H2,1H3
InChIKeyJFKAQAWUHPMODA-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.34
Rot. Bonds4

About methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 3685515) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID3685515
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namemethyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)C1COC(=O)N1C1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C20H21N3O6/c1-28-19(26)16-11-29-20(27)23(16)12-6-8-22(9-7-12)18(25)17(24)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12,16,21H,6-9,11H2,1H3
InChIKeyJFKAQAWUHPMODA-UHFFFAOYSA-N
XLogP1.34
TPSA109.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 3685515) is methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is COC(=O)C1COC(=O)N1C1CCN(C(=O)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is JFKAQAWUHPMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-19(26)16-11-29-20(27)23(16)12-6-8-22(9-7-12)18(25)17(24)14-10-21-15-5-3-2-4-13(14)15/h2-5,10,12,16,21H,6-9,11H2,1H3.
What are the key properties of methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(1H-indol-3-yl)-2-oxoacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 3685515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).