ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate

C18H23N3O3 — CID 31899581

IUPACethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)17(22)12-15-13(2)19-16-7-5-4-6-14(15)16/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHZFVGDFOQYRJNO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.32
Rot. Bonds3

About ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 31899581) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID31899581
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)17(22)12-15-13(2)19-16-7-5-4-6-14(15)16/h4-7,19H,3,8-12H2,1-2H3
InChIKeyHZFVGDFOQYRJNO-UHFFFAOYSA-N
XLogP2.32
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
2-(2-methyl-1H-indol-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 31853042
2-(2-methyl-1H-indol-3-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 31955040
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
ethyl 4-(2-methyl-1H-indole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809009
1-(3-hydroxy-3-methylpiperidin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 115874683
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
methyl 2-[2-(2-methyl-1H-indol-3-yl)acetyl]pyrazolidine-1-carboxylate
CID 4996754
ethyl 4-[N-ethyl-N'-[2-(2-methyl-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate (CID 31899581) is ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is HZFVGDFOQYRJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)17(22)12-15-13(2)19-16-7-5-4-6-14(15)16/h4-7,19H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 31899581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).