tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate

C18H24ClN3O2 — CID 175814346

IUPACtert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)22-7-6-20-11-15(22)10-14-9-12-8-13(19)4-5-16(12)21-14/h4-5,8-9,15,20-21H,6-7,10-11H2,1-3H3
InChIKeyHLLMBUZNTAZILF-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 175814346) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID175814346
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1Cc1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)22-7-6-20-11-15(22)10-14-9-12-8-13(19)4-5-16(12)21-14/h4-5,8-9,15,20-21H,6-7,10-11H2,1-3H3
InChIKeyHLLMBUZNTAZILF-UHFFFAOYSA-N
XLogP3.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate (CID 175814346) is tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1Cc1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is HLLMBUZNTAZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)22-7-6-20-11-15(22)10-14-9-12-8-13(19)4-5-16(12)21-14/h4-5,8-9,15,20-21H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 349.86 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175814346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).