tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate

C18H25N3O3 — CID 145020472

IUPACtert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-8-6-20(7-9-21)12-13-11-19-16-5-4-14(22)10-15(13)16/h4-5,10-11,19,22H,6-9,12H2,1-3H3
InChIKeyFLGYUCYRXJOGMX-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 145020472) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate
PubChem CID145020472
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3ccc(O)cc23)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-8-6-20(7-9-21)12-13-11-19-16-5-4-14(22)10-15(13)16/h4-5,10-11,19,22H,6-9,12H2,1-3H3
InChIKeyFLGYUCYRXJOGMX-UHFFFAOYSA-N
XLogP2.93
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(piperazin-1-ylmethyl)-1H-indol-5-ol
CID 117174988
tert-butyl 4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 50999126
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111802115
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate (CID 145020472) is tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2c[nH]c3ccc(O)cc23)CC1.
What is the InChIKey of tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is FLGYUCYRXJOGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)21-8-6-20(7-9-21)12-13-11-19-16-5-4-14(22)10-15(13)16/h4-5,10-11,19,22H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 145020472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).