2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone

C25H29N3O3 — CID 55810032

IUPAC2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-18(2)19-6-5-7-21(14-19)31-17-25(30)28-12-10-27(11-13-28)24(29)15-20-16-26-23-9-4-3-8-22(20)23/h3-9,14,16,18,26H,10-13,15,17H2,1-2H3
InChIKeyLTCKGBKWDAMNEO-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.58
Rot. Bonds6

About 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 55810032) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID55810032
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-18(2)19-6-5-7-21(14-19)31-17-25(30)28-12-10-27(11-13-28)24(29)15-20-16-26-23-9-4-3-8-22(20)23/h3-9,14,16,18,26H,10-13,15,17H2,1-2H3
InChIKeyLTCKGBKWDAMNEO-UHFFFAOYSA-N
XLogP3.58
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(1H-indol-3-yl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810440
1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810341
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
2-(1H-indol-3-yl)-1-[4-(2-naphthalen-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 55810157
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991845
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
CID 66262261
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-[4-[6-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810020
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134023907
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone (CID 55810032) is 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone is CC(C)c1cccc(OCC(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is LTCKGBKWDAMNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(2)19-6-5-7-21(14-19)31-17-25(30)28-12-10-27(11-13-28)24(29)15-20-16-26-23-9-4-3-8-22(20)23/h3-9,14,16,18,26H,10-13,15,17H2,1-2H3.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55810032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).