methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate

C21H28N2O3 — CID 132557354

IUPACmethyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate
SMILESCCC1(CCC(=O)OC)CCC(=O)N(CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H28N2O3/c1-3-21(12-9-20(25)26-2)11-8-19(24)23(15-21)13-10-16-14-22-18-7-5-4-6-17(16)18/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyHSNGORIMAOKKKX-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.68
Rot. Bonds7

About methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate

methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate (PubChem CID 132557354) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate
PubChem CID132557354
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate
SMILESCCC1(CCC(=O)OC)CCC(=O)N(CCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H28N2O3/c1-3-21(12-9-20(25)26-2)11-8-19(24)23(15-21)13-10-16-14-22-18-7-5-4-6-17(16)18/h4-7,14,22H,3,8-13,15H2,1-2H3
InChIKeyHSNGORIMAOKKKX-UHFFFAOYSA-N
XLogP3.68
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate (CID 132557354) is methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate is CCC1(CCC(=O)OC)CCC(=O)N(CCc2c[nH]c3ccccc23)C1.
What is the InChIKey of methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate?
The InChIKey is HSNGORIMAOKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-3-21(12-9-20(25)26-2)11-8-19(24)23(15-21)13-10-16-14-22-18-7-5-4-6-17(16)18/h4-7,14,22H,3,8-13,15H2,1-2H3.
What are the key properties of methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate?
methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate has a molecular weight of 356.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-6-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 132557354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).