2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

C20H23N4O+ — CID 9226035

IUPAC2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H22N4O/c25-20(13-17-14-22-19-4-2-1-3-18(17)19)24-11-9-23(10-12-24)15-16-5-7-21-8-6-16/h1-8,14,22H,9-13,15H2/p+1
InChIKeyUOBILEGNCBUVCP-UHFFFAOYSA-O
MW335.43 g/mol
LogP1.03
Rot. Bonds4

About 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9226035) has the molecular formula C20H23N4O+ and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9226035
Molecular FormulaC20H23N4O+
Molecular Weight335.43 g/mol
Exact Mass335.19
IUPAC Name2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H22N4O/c25-20(13-17-14-22-19-4-2-1-3-18(17)19)24-11-9-23(10-12-24)15-16-5-7-21-8-6-16/h1-8,14,22H,9-13,15H2/p+1
InChIKeyUOBILEGNCBUVCP-UHFFFAOYSA-O
XLogP1.03
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9226035) is 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is UOBILEGNCBUVCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O/c25-20(13-17-14-22-19-4-2-1-3-18(17)19)24-11-9-23(10-12-24)15-16-5-7-21-8-6-16/h1-8,14,22H,9-13,15H2/p+1.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 335.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9226035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).