tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate

C18H25N3O2 — CID 174621910

IUPACtert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)13-21-9-6-14-12-15(4-5-16(14)21)20-10-7-19-8-11-20/h4-6,9,12,19H,7-8,10-11,13H2,1-3H3
InChIKeyGTGSIEGIMIWNHM-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.39
Rot. Bonds3

About tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate

tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate (PubChem CID 174621910) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate
PubChem CID174621910
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc2cc(N3CCNCC3)ccc21
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)13-21-9-6-14-12-15(4-5-16(14)21)20-10-7-19-8-11-20/h4-6,9,12,19H,7-8,10-11,13H2,1-3H3
InChIKeyGTGSIEGIMIWNHM-UHFFFAOYSA-N
XLogP2.39
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 20660039
tert-butyl 2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indazol-1-yl]benzoyl]amino]indol-1-yl]acetate
CID 67687189
tert-butyl 4-[3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-5-yl]piperazine-1-carboxylate
CID 118323541
tert-butyl 2-[4-(4-methyl-2-oxopent-3-enyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 70971706
tert-butyl 2-(5,7-dimethylindol-1-yl)acetate
CID 70291358
tert-butyl 2-indol-1-ylacetate;1H-indole;2-indol-1-ylacetic acid;methane
CID 158169250
tert-butyl 2-[6-(4-chloro-3-oxo-1H-isoindol-2-yl)indol-1-yl]acetate
CID 59473732
1-(2-oxopropyl)indole-5-carboxylic acid
CID 90317816
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
N,N,2-trimethyl-1-(5-pyrrolidin-1-ylindol-1-yl)propan-2-amine
CID 162388936
tert-butyl 2-(3-carbamoyl-5-pyrrolidin-1-ylindazol-1-yl)acetate
CID 142496039
2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
CID 10596374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate (CID 174621910) is tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate is CC(C)(C)OC(=O)Cn1ccc2cc(N3CCNCC3)ccc21.
What is the InChIKey of tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate?
The InChIKey is GTGSIEGIMIWNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)13-21-9-6-14-12-15(4-5-16(14)21)20-10-7-19-8-11-20/h4-6,9,12,19H,7-8,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate?
tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate has a molecular weight of 315.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-piperazin-1-ylindol-1-yl)acetate is sourced from PubChem (CID 174621910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).