2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone

C21H25N3O+2 — CID 6997322

IUPAC2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESC[NH+]1CC[NH+](CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21(20)16-7-3-2-4-8-16/h2-10,22H,11-15H2,1H3/p+2
InChIKeyPHEVCOYQAYJTOE-UHFFFAOYSA-P
MW335.45 g/mol
LogP0.43
Rot. Bonds4

About 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone

2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone (PubChem CID 6997322) has the molecular formula C21H25N3O+2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone
PubChem CID6997322
Molecular FormulaC21H25N3O+2
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESC[NH+]1CC[NH+](CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1
InChIInChI=1S/C21H23N3O/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21(20)16-7-3-2-4-8-16/h2-10,22H,11-15H2,1H3/p+2
InChIKeyPHEVCOYQAYJTOE-UHFFFAOYSA-P
XLogP0.43
TPSA41.74 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-phenyl-1H-indol-3-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8548728
1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
CID 9045047
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
2-[(2-fluorophenyl)methyl-methylamino]-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 18275114
1-(2-methyl-1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7381071
2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
CID 43140038
ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
6-methoxy-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-phenyl-1H-quinolin-4-one
CID 4054264
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
CID 9044456
[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] 4-ethylbenzoate
CID 7775436

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone (CID 6997322) is 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone is C[NH+]1CC[NH+](CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone?
The InChIKey is PHEVCOYQAYJTOE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N3O/c1-23-11-13-24(14-12-23)15-19(25)20-17-9-5-6-10-18(17)22-21(20)16-7-3-2-4-8-16/h2-10,22H,11-15H2,1H3/p+2.
What are the key properties of 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone?
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone has a molecular weight of 335.45 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1,4-diium-1-yl)-1-(2-phenyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 6997322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).