ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate

C18H19N3O2 — CID 2328849

IUPACethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)21-11-9-20(10-12-21)17-14-7-3-5-13-6-4-8-15(19-17)16(13)14/h3-8H,2,9-12H2,1H3
InChIKeyXSZIDHPMMBQQAH-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.01
Rot. Bonds1

About ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate

ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate (PubChem CID 2328849) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate
PubChem CID2328849
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIInChI=1S/C18H19N3O2/c1-2-23-18(22)21-11-9-20(10-12-21)17-14-7-3-5-13-6-4-8-15(19-17)16(13)14/h3-8H,2,9-12H2,1H3
InChIKeyXSZIDHPMMBQQAH-UHFFFAOYSA-N
XLogP3.01
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate (CID 2328849) is ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate is CCOC(=O)N1CCN(C2=Nc3cccc4cccc2c34)CC1.
What is the InChIKey of ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate?
The InChIKey is XSZIDHPMMBQQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-2-23-18(22)21-11-9-20(10-12-21)17-14-7-3-5-13-6-4-8-15(19-17)16(13)14/h3-8H,2,9-12H2,1H3.
What are the key properties of ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate?
ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzo[cd]indol-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 2328849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).