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

C21H22N4 — CID 159610687

IUPAC3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole
SMILESC(#Cc1cccnc1)CN1CCNC(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H22N4/c1-2-8-21-20(7-1)18(15-24-21)13-19-16-25(12-10-23-19)11-4-6-17-5-3-9-22-14-17/h1-3,5,7-9,14-15,19,23-24H,10-13,16H2
InChIKeyMMQRBPCCKKISNN-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.43
Rot. Bonds3

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

3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole (PubChem CID 159610687) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole
PubChem CID159610687
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole
SMILESC(#Cc1cccnc1)CN1CCNC(Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C21H22N4/c1-2-8-21-20(7-1)18(15-24-21)13-19-16-25(12-10-23-19)11-4-6-17-5-3-9-22-14-17/h1-3,5,7-9,14-15,19,23-24H,10-13,16H2
InChIKeyMMQRBPCCKKISNN-UHFFFAOYSA-N
XLogP2.43
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.43
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
4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
CID 142644923
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
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
4-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108556
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
2-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 75615332
(2R)-N-benzyl-2-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-methyl-3-phenylpropanamide
CID 67711601
(7S,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11885862
(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 172884914

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole (CID 159610687) is 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole is C(#Cc1cccnc1)CN1CCNC(Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole?
The InChIKey is MMQRBPCCKKISNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-2-8-21-20(7-1)18(15-24-21)13-19-16-25(12-10-23-19)11-4-6-17-5-3-9-22-14-17/h1-3,5,7-9,14-15,19,23-24H,10-13,16H2.
What are the key properties of 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole?
3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole has a molecular weight of 330.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-pyridin-3-ylprop-2-ynyl)piperazin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 159610687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).