1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

C25H26N4O+2 — CID 8548728

IUPAC1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H24N4O/c30-22(18-28-14-16-29(17-15-28)23-12-6-7-13-26-23)24-20-10-4-5-11-21(20)27-25(24)19-8-2-1-3-9-19/h1-13,27H,14-18H2/p+2
InChIKeyVEEVZGOWPRVDSW-UHFFFAOYSA-P
MW398.51 g/mol
LogP2.24
Rot. Bonds5

About 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone

1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8548728) has the molecular formula C25H26N4O+2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8548728
Molecular FormulaC25H26N4O+2
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C25H24N4O/c30-22(18-28-14-16-29(17-15-28)23-12-6-7-13-26-23)24-20-10-4-5-11-21(20)27-25(24)19-8-2-1-3-9-19/h1-13,27H,14-18H2/p+2
InChIKeyVEEVZGOWPRVDSW-UHFFFAOYSA-P
XLogP2.24
TPSA54.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone with MolForge

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Related Compounds

2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 6997322
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595538
N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619802
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
CID 8616170
3-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4884583
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8548728) is 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is VEEVZGOWPRVDSW-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H24N4O/c30-22(18-28-14-16-29(17-15-28)23-12-6-7-13-26-23)24-20-10-4-5-11-21(20)27-25(24)19-8-2-1-3-9-19/h1-13,27H,14-18H2/p+2.
What are the key properties of 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone?
1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 398.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8548728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).