3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride

C22H26Cl2N4 — CID 174405051

IUPAC3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride
SMILESCc1ccnc(C#CCN2CCNC(Cc3c[nH]c4ccccc34)C2)c1.Cl.Cl
InChIInChI=1S/C22H24N4.2ClH/c1-17-8-9-23-19(13-17)5-4-11-26-12-10-24-20(16-26)14-18-15-25-22-7-3-2-6-21(18)22;;/h2-3,6-9,13,15,20,24-25H,10-12,14,16H2,1H3;2*1H
InChIKeyBXMGPYMVRPERAV-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.58
Rot. Bonds3

About 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride

3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride (PubChem CID 174405051) has the molecular formula C22H26Cl2N4 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride
PubChem CID174405051
Molecular FormulaC22H26Cl2N4
Molecular Weight417.38 g/mol
Exact Mass416.15
IUPAC Name3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride
SMILESCc1ccnc(C#CCN2CCNC(Cc3c[nH]c4ccccc34)C2)c1.Cl.Cl
InChIInChI=1S/C22H24N4.2ClH/c1-17-8-9-23-19(13-17)5-4-11-26-12-10-24-20(16-26)14-18-15-25-22-7-3-2-6-21(18)22;;/h2-3,6-9,13,15,20,24-25H,10-12,14,16H2,1H3;2*1H
InChIKeyBXMGPYMVRPERAV-UHFFFAOYSA-N
XLogP3.58
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride with MolForge

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Related Compounds

3-[[4-(4-pyridin-2-ylbut-3-ynyl)piperazin-2-yl]methyl]-1H-indole
CID 151752103
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-[(4-methyl-2-pyridinyl)methyl]-1H-indole
CID 23967759
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
(2R)-N-benzyl-2-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]-N-methyl-3-phenylpropanamide
CID 67711601
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-(1H-indol-3-yl)-1-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]propan-1-one
CID 110102712
(3S)-3-(1H-indol-3-ylmethyl)piperazin-2-one;hydrochloride
CID 155822805
7-methyl-3-[(4-methylpiperazin-2-yl)methyl]-1H-indole
CID 84630932
1H-indol-3-ylmethyl(dimethyl)azanium chloride
CID 45033090

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride?
The IUPAC name of 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride (CID 174405051) is 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride?
The canonical SMILES for 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride is Cc1ccnc(C#CCN2CCNC(Cc3c[nH]c4ccccc34)C2)c1.Cl.Cl.
What is the InChIKey of 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride?
The InChIKey is BXMGPYMVRPERAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4.2ClH/c1-17-8-9-23-19(13-17)5-4-11-26-12-10-24-20(16-26)14-18-15-25-22-7-3-2-6-21(18)22;;/h2-3,6-9,13,15,20,24-25H,10-12,14,16H2,1H3;2*1H.
What are the key properties of 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride?
3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride has a molecular weight of 417.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-methyl-2-pyridinyl)prop-2-ynyl]piperazin-2-yl]methyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 174405051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).