4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one

C28H43N3O2 — CID 19837026

IUPAC4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
SMILESCCCCCCCCCCCC(=O)N1CCN(CCc2c[nH]c3ccccc23)C(=O)C1CC
InChIInChI=1S/C28H43N3O2/c1-3-5-6-7-8-9-10-11-12-17-27(32)31-21-20-30(28(33)26(31)4-2)19-18-23-22-29-25-16-14-13-15-24(23)25/h13-16,22,26,29H,3-12,17-21H2,1-2H3
InChIKeyKKMNVFKBKFEDDY-UHFFFAOYSA-N
MW453.67 g/mol
LogP6.08
Rot. Bonds14

About 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one

4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one (PubChem CID 19837026) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
PubChem CID19837026
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one
SMILESCCCCCCCCCCCC(=O)N1CCN(CCc2c[nH]c3ccccc23)C(=O)C1CC
InChIInChI=1S/C28H43N3O2/c1-3-5-6-7-8-9-10-11-12-17-27(32)31-21-20-30(28(33)26(31)4-2)19-18-23-22-29-25-16-14-13-15-24(23)25/h13-16,22,26,29H,3-12,17-21H2,1-2H3
InChIKeyKKMNVFKBKFEDDY-UHFFFAOYSA-N
XLogP6.08
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642
(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
3-heptyl-1H-indole
CID 15360907
4-(1H-indol-3-yl)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 154808721
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
(3R)-3-(1H-indol-3-ylmethyl)-4-[(2R)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazin-2-one
CID 18666998
(3R)-3-(1H-indol-3-ylmethyl)-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(2-phenylethyl)piperazin-2-one
CID 15391977
1-[4-(1H-indol-3-yl)butanoyl]piperazine-2-carboxamide
CID 155982994

Frequently Asked Questions

What is the IUPAC name of 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The IUPAC name of 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one (CID 19837026) is 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The canonical SMILES for 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one is CCCCCCCCCCCC(=O)N1CCN(CCc2c[nH]c3ccccc23)C(=O)C1CC.
What is the InChIKey of 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
The InChIKey is KKMNVFKBKFEDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2/c1-3-5-6-7-8-9-10-11-12-17-27(32)31-21-20-30(28(33)26(31)4-2)19-18-23-22-29-25-16-14-13-15-24(23)25/h13-16,22,26,29H,3-12,17-21H2,1-2H3.
What are the key properties of 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one?
4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one has a molecular weight of 453.67 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecanoyl-3-ethyl-1-[2-(1H-indol-3-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 19837026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).