2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone

C23H22N4O — CID 99791369

IUPAC2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H22N4O/c28-23(13-18-15-25-21-8-4-3-6-19(18)21)27-11-9-26(10-12-27)22-16-24-14-17-5-1-2-7-20(17)22/h1-8,14-16,25H,9-13H2
InChIKeyDKYGJXDPRSODOW-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.61
Rot. Bonds3

About 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone

2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone (PubChem CID 99791369) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
PubChem CID99791369
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCN(c2cncc3ccccc23)CC1
InChIInChI=1S/C23H22N4O/c28-23(13-18-15-25-21-8-4-3-6-19(18)21)27-11-9-26(10-12-27)22-16-24-14-17-5-1-2-7-20(17)22/h1-8,14-16,25H,9-13H2
InChIKeyDKYGJXDPRSODOW-UHFFFAOYSA-N
XLogP3.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
2-(1H-indol-3-yl)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 122142015
2-(1H-indol-3-yl)-1-[4-(2-naphthalen-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 55810157
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-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113078739
2-(1H-indol-3-yl)-1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053939
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone (CID 99791369) is 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCN(c2cncc3ccccc23)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is DKYGJXDPRSODOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c28-23(13-18-15-25-21-8-4-3-6-19(18)21)27-11-9-26(10-12-27)22-16-24-14-17-5-1-2-7-20(17)22/h1-8,14-16,25H,9-13H2.
What are the key properties of 2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone?
2-(1H-indol-3-yl)-1-(4-isoquinolin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 370.46 g/mol, XLogP of 3.61, 3 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-isoquinolin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 99791369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).