ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate

C17H21N3O4 — CID 46335603

IUPACethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2C(=O)c3ccccc3N2C(C)=O)CC1
InChIInChI=1S/C17H21N3O4/c1-3-24-17(23)19-10-8-18(9-11-19)16-15(22)13-6-4-5-7-14(13)20(16)12(2)21/h4-7,16H,3,8-11H2,1-2H3
InChIKeyDWBAJITYPLKWCT-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.34
Rot. Bonds2

About ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate

ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate (PubChem CID 46335603) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate
PubChem CID46335603
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2C(=O)c3ccccc3N2C(C)=O)CC1
InChIInChI=1S/C17H21N3O4/c1-3-24-17(23)19-10-8-18(9-11-19)16-15(22)13-6-4-5-7-14(13)20(16)12(2)21/h4-7,16H,3,8-11H2,1-2H3
InChIKeyDWBAJITYPLKWCT-UHFFFAOYSA-N
XLogP1.34
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate (CID 46335603) is ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2C(=O)c3ccccc3N2C(C)=O)CC1.
What is the InChIKey of ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate?
The InChIKey is DWBAJITYPLKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-17(23)19-10-8-18(9-11-19)16-15(22)13-6-4-5-7-14(13)20(16)12(2)21/h4-7,16H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate?
ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-acetyl-3-oxo-2H-indol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46335603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).