3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole

C25H30N6 — CID 67655176

IUPAC3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
SMILESCCC(c1c[nH]c2ccc(Cn3cncn3)cc12)C1CNCCN1Cc1ccccc1
InChIInChI=1S/C25H30N6/c1-2-21(25-14-26-10-11-30(25)15-19-6-4-3-5-7-19)23-13-28-24-9-8-20(12-22(23)24)16-31-18-27-17-29-31/h3-9,12-13,17-18,21,25-26,28H,2,10-11,14-16H2,1H3
InChIKeyWMRHXABTKBUMEX-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.78
Rot. Bonds7

About 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole

3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole (PubChem CID 67655176) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
PubChem CID67655176
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
SMILESCCC(c1c[nH]c2ccc(Cn3cncn3)cc12)C1CNCCN1Cc1ccccc1
InChIInChI=1S/C25H30N6/c1-2-21(25-14-26-10-11-30(25)15-19-6-4-3-5-7-19)23-13-28-24-9-8-20(12-22(23)24)16-31-18-27-17-29-31/h3-9,12-13,17-18,21,25-26,28H,2,10-11,14-16H2,1H3
InChIKeyWMRHXABTKBUMEX-UHFFFAOYSA-N
XLogP3.78
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[1-(pyridin-2-ylmethyl)piperazin-2-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67654105
N,N-dimethyl-2-[1-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]aniline
CID 67699734
2-butan-2-yl-1-[(4-ethylphenyl)methyl]piperazine
CID 64844062
2-butan-2-yl-1-[(3,4-difluorophenyl)methyl]piperazine
CID 82924877
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
CID 10825662
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
CID 54391884
N-[4-[2-piperazin-1-yl-5-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]pentyl]phenyl]acetamide
CID 67654291
5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 134909136
3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 11698398
3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The IUPAC name of 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole (CID 67655176) is 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole.
What is the SMILES notation for 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The canonical SMILES for 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole is CCC(c1c[nH]c2ccc(Cn3cncn3)cc12)C1CNCCN1Cc1ccccc1.
What is the InChIKey of 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The InChIKey is WMRHXABTKBUMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-2-21(25-14-26-10-11-30(25)15-19-6-4-3-5-7-19)23-13-28-24-9-8-20(12-22(23)24)16-31-18-27-17-29-31/h3-9,12-13,17-18,21,25-26,28H,2,10-11,14-16H2,1H3.
What are the key properties of 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole has a molecular weight of 414.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzylpiperazin-2-yl)propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole is sourced from PubChem (CID 67655176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).