3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole

C22H24N4 — CID 151752103

IUPAC3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole
SMILESC(#Cc1ccccn1)CCN1CCNC(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H24N4/c1-2-10-22-21(9-1)18(16-25-22)15-20-17-26(14-12-24-20)13-6-4-8-19-7-3-5-11-23-19/h1-3,5,7,9-11,16,20,24-25H,6,12-15,17H2
InChIKeyROTYPSFDSAMBCT-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.82
Rot. Bonds4

About 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole

3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole (PubChem CID 151752103) has the molecular formula C22H24N4 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole
PubChem CID151752103
Molecular FormulaC22H24N4
Molecular Weight344.46 g/mol
Exact Mass344.20
IUPAC Name3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole
SMILESC(#Cc1ccccn1)CCN1CCNC(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H24N4/c1-2-10-22-21(9-1)18(16-25-22)15-20-17-26(14-12-24-20)13-6-4-8-19-7-3-5-11-23-19/h1-3,5,7,9-11,16,20,24-25H,6,12-15,17H2
InChIKeyROTYPSFDSAMBCT-UHFFFAOYSA-N
XLogP2.82
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride
CID 174405051
3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole
CID 159610687
4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
CID 142644923
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
(2R)-N-benzyl-2-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-methyl-3-phenylpropanamide
CID 67711601
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
3-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 67247276
ethane;3-[3-[4-(5-pyridin-2-ylpyrimidin-2-yl)piperazin-1-yl]propyl]-1H-indole
CID 159917122
(2S)-1-(1H-indol-3-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689655

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole (CID 151752103) is 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole is C(#Cc1ccccn1)CCN1CCNC(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole?
The InChIKey is ROTYPSFDSAMBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4/c1-2-10-22-21(9-1)18(16-25-22)15-20-17-26(14-12-24-20)13-6-4-8-19-7-3-5-11-23-19/h1-3,5,7,9-11,16,20,24-25H,6,12-15,17H2.
What are the key properties of 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole?
3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole has a molecular weight of 344.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 151752103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).