1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

C24H27N3O3 — CID 55810341

IUPAC1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H27N3O3/c1-17-6-5-7-18(2)24(17)30-16-23(29)27-12-10-26(11-13-27)22(28)14-19-15-25-21-9-4-3-8-20(19)21/h3-9,15,25H,10-14,16H2,1-2H3
InChIKeyUYCYIVOQMIRTPI-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.08
Rot. Bonds5

About 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 55810341) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID55810341
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H27N3O3/c1-17-6-5-7-18(2)24(17)30-16-23(29)27-12-10-26(11-13-27)22(28)14-19-15-25-21-9-4-3-8-20(19)21/h3-9,15,25H,10-14,16H2,1-2H3
InChIKeyUYCYIVOQMIRTPI-UHFFFAOYSA-N
XLogP3.08
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810440
2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810032
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113076853
2-(2,6-dimethylphenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39363116
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991845
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 78793992
2-(1H-indol-3-yl)-1-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]ethanone
CID 113073681
4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511461
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 55810341) is 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is Cc1cccc(C)c1OCC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is UYCYIVOQMIRTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-6-5-7-18(2)24(17)30-16-23(29)27-12-10-26(11-13-27)22(28)14-19-15-25-21-9-4-3-8-20(19)21/h3-9,15,25H,10-14,16H2,1-2H3.
What are the key properties of 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 405.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 55810341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).