3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

C26H34Cl2N6 — CID 19361592

IUPAC3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCc1cn(CCCN2CCN(CCc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl
InChIInChI=1S/C26H32N6.2ClH/c1-22-19-31(26-18-24(8-9-25(22)26)32-20-27-28-21-32)12-5-11-29-14-16-30(17-15-29)13-10-23-6-3-2-4-7-23;;/h2-4,6-9,18-21H,5,10-17H2,1H3;2*1H
InChIKeyIOLADVXWYZIHDP-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.62
Rot. Bonds8

About 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride

3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (PubChem CID 19361592) has the molecular formula C26H34Cl2N6 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.

Molecular Properties

Compound Name3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
PubChem CID19361592
Molecular FormulaC26H34Cl2N6
Molecular Weight501.51 g/mol
Exact Mass500.22
IUPAC Name3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
SMILESCc1cn(CCCN2CCN(CCc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl
InChIInChI=1S/C26H32N6.2ClH/c1-22-19-31(26-18-24(8-9-25(22)26)32-20-27-28-21-32)12-5-11-29-14-16-30(17-15-29)13-10-23-6-3-2-4-7-23;;/h2-4,6-9,18-21H,5,10-17H2,1H3;2*1H
InChIKeyIOLADVXWYZIHDP-UHFFFAOYSA-N
XLogP4.62
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-methyl-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
CID 18796599
1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride
CID 18796608
3-[(2R)-2-fluoro-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67594021
1-[3-(4-methylpiperidin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)indole
CID 18796514
4-(4-methylpyrazol-1-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidine
CID 154829313
4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
CID 18975330
3-[(2R)-2-methyl-1-(2-phenylethyl)pyrrolidin-2-yl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 70194697
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
3-methyl-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine
CID 70903217
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
1-[3-(3,4-dimethoxyphenyl)propyl]-4-(3-phenylpropyl)piperazine;dihydrochloride
CID 18933219
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The IUPAC name of 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride (CID 19361592) is 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride.
What is the SMILES notation for 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The canonical SMILES for 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is Cc1cn(CCCN2CCN(CCc3ccccc3)CC2)c2cc(-n3cnnc3)ccc12.Cl.Cl.
What is the InChIKey of 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
The InChIKey is IOLADVXWYZIHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6.2ClH/c1-22-19-31(26-18-24(8-9-25(22)26)32-20-27-28-21-32)12-5-11-29-14-16-30(17-15-29)13-10-23-6-3-2-4-7-23;;/h2-4,6-9,18-21H,5,10-17H2,1H3;2*1H.
What are the key properties of 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride?
3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride has a molecular weight of 501.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-6-(1,2,4-triazol-4-yl)indole;dihydrochloride is sourced from PubChem (CID 19361592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).