ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate

C16H18ClN3O3 — CID 4902674

IUPACethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C16H18ClN3O3/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-10-11-9-12(17)3-4-13(11)18-14/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyRJRCHWIXLNKECU-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.74
Rot. Bonds2

About ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate (PubChem CID 4902674) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate
PubChem CID4902674
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Nameethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C16H18ClN3O3/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-10-11-9-12(17)3-4-13(11)18-14/h3-4,9-10,18H,2,5-8H2,1H3
InChIKeyRJRCHWIXLNKECU-UHFFFAOYSA-N
XLogP2.74
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate (CID 4902674) is ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is RJRCHWIXLNKECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-2-23-16(22)20-7-5-19(6-8-20)15(21)14-10-11-9-12(17)3-4-13(11)18-14/h3-4,9-10,18H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-1H-indole-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 4902674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).