1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

C23H27Cl2N5 — CID 18796599

IUPAC1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCc1cn(C2CCN(Cc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl
InChIInChI=1S/C23H25N5.2ClH/c1-18-14-28(23-13-21(7-8-22(18)23)27-16-24-25-17-27)20-9-11-26(12-10-20)15-19-5-3-2-4-6-19;;/h2-8,13-14,16-17,20H,9-12,15H2,1H3;2*1H
InChIKeyNKFIVJFKBPDZDV-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.21
Rot. Bonds4

About 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (PubChem CID 18796599) has the molecular formula C23H27Cl2N5 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
PubChem CID18796599
Molecular FormulaC23H27Cl2N5
Molecular Weight444.41 g/mol
Exact Mass443.16
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCc1cn(C2CCN(Cc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl
InChIInChI=1S/C23H25N5.2ClH/c1-18-14-28(23-13-21(7-8-22(18)23)27-16-24-25-17-27)20-9-11-26(12-10-20)15-19-5-3-2-4-6-19;;/h2-8,13-14,16-17,20H,9-12,15H2,1H3;2*1H
InChIKeyNKFIVJFKBPDZDV-UHFFFAOYSA-N
XLogP5.21
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzylpiperidin-4-yl)-6-(1,2,4-triazol-4-yl)indole
CID 18796598
3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
CID 19361592
1-(1-benzylpiperidin-4-yl)-3-ethylindole
CID 135053599
4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
CID 29064621
2-(1-benzylpyrrolidin-3-yl)-4-methylisoindol-1-ol
CID 90929620
1-cyclopropyl-3-methylindole;ethane
CID 145207186
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 70948308
1-benzyl-4-(3,5-diethylpyrazol-1-yl)piperidine;N,N-diethylethanamine
CID 69192957
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (CID 18796599) is 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is Cc1cn(C2CCN(Cc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The InChIKey is NKFIVJFKBPDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5.2ClH/c1-18-14-28(23-13-21(7-8-22(18)23)27-16-24-25-17-27)20-9-11-26(12-10-20)15-19-5-3-2-4-6-19;;/h2-8,13-14,16-17,20H,9-12,15H2,1H3;2*1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride has a molecular weight of 444.41 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is sourced from PubChem (CID 18796599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).