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

C18H23N3O3 — CID 665772

IUPACethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)13(2)17(22)15-12-19-16-7-5-4-6-14(15)16/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyKYEYJIDTXVQRBZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.51
Rot. Bonds4

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

ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 665772) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID665772
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)13(2)17(22)15-12-19-16-7-5-4-6-14(15)16/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyKYEYJIDTXVQRBZ-UHFFFAOYSA-N
XLogP2.51
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 665772) is ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is KYEYJIDTXVQRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)21-10-8-20(9-11-21)13(2)17(22)15-12-19-16-7-5-4-6-14(15)16/h4-7,12-13,19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 665772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).