1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

C22H27Cl2N7 — CID 18796608

IUPAC1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(CCCn3ccc4ccc(-n5cnnc5)cc43)CC2)nc1
InChIInChI=1S/C22H25N7.2ClH/c1-2-8-23-22(4-1)28-14-12-26(13-15-28)9-3-10-27-11-7-19-5-6-20(16-21(19)27)29-17-24-25-18-29;;/h1-2,4-8,11,16-18H,3,9-10,12-15H2;2*1H
InChIKeyCKJYYTCXWHPFHM-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.67
Rot. Bonds6

About 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (PubChem CID 18796608) has the molecular formula C22H27Cl2N7 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.

Molecular Properties

Compound Name1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
PubChem CID18796608
Molecular FormulaC22H27Cl2N7
Molecular Weight460.41 g/mol
Exact Mass459.17
IUPAC Name1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(CCCn3ccc4ccc(-n5cnnc5)cc43)CC2)nc1
InChIInChI=1S/C22H25N7.2ClH/c1-2-8-23-22(4-1)28-14-12-26(13-15-28)9-3-10-27-11-7-19-5-6-20(16-21(19)27)29-17-24-25-18-29;;/h1-2,4-8,11,16-18H,3,9-10,12-15H2;2*1H
InChIKeyCKJYYTCXWHPFHM-UHFFFAOYSA-N
XLogP3.67
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The IUPAC name of 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (CID 18796608) is 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.
What is the SMILES notation for 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The canonical SMILES for 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is Cl.Cl.c1ccc(N2CCN(CCCn3ccc4ccc(-n5cnnc5)cc43)CC2)nc1.
What is the InChIKey of 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The InChIKey is CKJYYTCXWHPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7.2ClH/c1-2-8-23-22(4-1)28-14-12-26(13-15-28)9-3-10-27-11-7-19-5-6-20(16-21(19)27)29-17-24-25-18-29;;/h1-2,4-8,11,16-18H,3,9-10,12-15H2;2*1H.
What are the key properties of 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride has a molecular weight of 460.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is sourced from PubChem (CID 18796608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).