tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate

C17H23N3O2 — CID 71231103

IUPACtert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-8-18-15(11-20)13-10-19-14-7-5-4-6-12(13)14/h4-7,10,15,18-19H,8-9,11H2,1-3H3
InChIKeyDZIHXDMDMNVFNL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.05
Rot. Bonds1

About tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate

tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate (PubChem CID 71231103) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate
PubChem CID71231103
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2c[nH]c3ccccc23)C1
InChIInChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-8-18-15(11-20)13-10-19-14-7-5-4-6-12(13)14/h4-7,10,15,18-19H,8-9,11H2,1-3H3
InChIKeyDZIHXDMDMNVFNL-UHFFFAOYSA-N
XLogP3.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate (CID 71231103) is tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2c[nH]c3ccccc23)C1.
What is the InChIKey of tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate?
The InChIKey is DZIHXDMDMNVFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-9-8-18-15(11-20)13-10-19-14-7-5-4-6-12(13)14/h4-7,10,15,18-19H,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate?
tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-indol-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 71231103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).