4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine

C21H28N4O — CID 142644923

IUPAC4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
SMILESC(#CCN1CCNC(Cc2c[nH]c3ccccc23)C1)CN1CCOCC1
InChIInChI=1S/C21H28N4O/c1-2-6-21-20(5-1)18(16-23-21)15-19-17-25(10-7-22-19)9-4-3-8-24-11-13-26-14-12-24/h1-2,5-6,16,19,22-23H,7-15,17H2
InChIKeyULQJGDQDLDRSFQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.32
Rot. Bonds4

About 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine

4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine (PubChem CID 142644923) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine.

Molecular Properties

Compound Name4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
PubChem CID142644923
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
SMILESC(#CCN1CCNC(Cc2c[nH]c3ccccc23)C1)CN1CCOCC1
InChIInChI=1S/C21H28N4O/c1-2-6-21-20(5-1)18(16-23-21)15-19-17-25(10-7-22-19)9-4-3-8-24-11-13-26-14-12-24/h1-2,5-6,16,19,22-23H,7-15,17H2
InChIKeyULQJGDQDLDRSFQ-UHFFFAOYSA-N
XLogP1.32
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole
CID 159610687
3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride
CID 174405051
4-[4-[3-(naphthalen-2-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
CID 142644942
3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole
CID 151752103
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
N-[2-(1H-indol-3-yl)ethyl]-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105921
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
1-[2-(1H-indol-3-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108988276
2-(1H-indol-3-yl)-N-(2-morpholin-4-ylethoxy)acetamide
CID 110642768
N'-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 44902823

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine?
The IUPAC name of 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine (CID 142644923) is 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine.
What is the SMILES notation for 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine?
The canonical SMILES for 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine is C(#CCN1CCNC(Cc2c[nH]c3ccccc23)C1)CN1CCOCC1.
What is the InChIKey of 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine?
The InChIKey is ULQJGDQDLDRSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-6-21-20(5-1)18(16-23-21)15-19-17-25(10-7-22-19)9-4-3-8-24-11-13-26-14-12-24/h1-2,5-6,16,19,22-23H,7-15,17H2.
What are the key properties of 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine?
4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine has a molecular weight of 352.48 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine is sourced from PubChem (CID 142644923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).