ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate

C17H20ClN3O3 — CID 110413453

IUPACethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-7-5-20(6-8-21)16(22)9-12-11-19-15-4-3-13(18)10-14(12)15/h3-4,10-11,19H,2,5-9H2,1H3
InChIKeyCLJBYPRICGKVRY-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.66
Rot. Bonds3

About ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110413453) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID110413453
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c[nH]c3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-7-5-20(6-8-21)16(22)9-12-11-19-15-4-3-13(18)10-14(12)15/h3-4,10-11,19H,2,5-9H2,1H3
InChIKeyCLJBYPRICGKVRY-UHFFFAOYSA-N
XLogP2.66
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate (CID 110413453) is ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c[nH]c3ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is CLJBYPRICGKVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-7-5-20(6-8-21)16(22)9-12-11-19-15-4-3-13(18)10-14(12)15/h3-4,10-11,19H,2,5-9H2,1H3.
What are the key properties of ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-chloro-1H-indol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110413453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).