1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one

C23H32N6O — CID 157050170

IUPAC1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H32N6O/c1-4-7-17(12-18-14-24-20-9-6-5-8-19(18)20)13-21(30)22-25-23(27-26-22)29-11-10-28(3)16(2)15-29/h5-6,8-9,14,16-17,24H,4,7,10-13,15H2,1-3H3,(H,25,26,27)
InChIKeyDXFZDNWGCIVBOF-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.66
Rot. Bonds8

About 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one

1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one (PubChem CID 157050170) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
PubChem CID157050170
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H32N6O/c1-4-7-17(12-18-14-24-20-9-6-5-8-19(18)20)13-21(30)22-25-23(27-26-22)29-11-10-28(3)16(2)15-29/h5-6,8-9,14,16-17,24H,4,7,10-13,15H2,1-3H3,(H,25,26,27)
InChIKeyDXFZDNWGCIVBOF-UHFFFAOYSA-N
XLogP3.66
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968
3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 161477706
1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
CID 159800652
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537468
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316
N-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537326
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 157230105
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537367

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The IUPAC name of 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one (CID 157050170) is 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one.
What is the SMILES notation for 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The canonical SMILES for 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one is CCCC(CC(=O)c1nc(N2CCN(C)C(C)C2)n[nH]1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
The InChIKey is DXFZDNWGCIVBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-4-7-17(12-18-14-24-20-9-6-5-8-19(18)20)13-21(30)22-25-23(27-26-22)29-11-10-28(3)16(2)15-29/h5-6,8-9,14,16-17,24H,4,7,10-13,15H2,1-3H3,(H,25,26,27).
What are the key properties of 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one?
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one has a molecular weight of 408.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one is sourced from PubChem (CID 157050170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).