1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

C25H26N5O+ — CID 8541928

IUPAC1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C25H25N5O/c1-28-21-11-6-5-10-20(21)23(24(28)19-8-3-2-4-9-19)22(31)18-29-14-16-30(17-15-29)25-26-12-7-13-27-25/h2-13H,14-18H2,1H3/p+1
InChIKeyQJIHVSKHCPBJAR-UHFFFAOYSA-O
MW412.52 g/mol
LogP2.22
Rot. Bonds5

About 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (PubChem CID 8541928) has the molecular formula C25H26N5O+ and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
PubChem CID8541928
Molecular FormulaC25H26N5O+
Molecular Weight412.52 g/mol
Exact Mass412.21
IUPAC Name1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C25H25N5O/c1-28-21-11-6-5-10-20(21)23(24(28)19-8-3-2-4-9-19)22(31)18-29-14-16-30(17-15-29)25-26-12-7-13-27-25/h2-13H,14-18H2,1H3/p+1
InChIKeyQJIHVSKHCPBJAR-UHFFFAOYSA-O
XLogP2.22
TPSA55.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
methyl 4-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate
CID 8595371
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
N-dibenzofuran-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8548338
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
CID 9232372
1-(1-methyl-2-phenylindol-3-yl)-2-morpholin-4-ylethane-1,2-dione
CID 5296340
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8541900
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
(2-chlorophenyl)-(1-methyl-2-phenylindol-3-yl)methanone
CID 154119569
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542558
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2401989

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone (CID 8541928) is 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is Cn1c(-c2ccccc2)c(C(=O)C[NH+]2CCN(c3ncccn3)CC2)c2ccccc21.
What is the InChIKey of 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
The InChIKey is QJIHVSKHCPBJAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5O/c1-28-21-11-6-5-10-20(21)23(24(28)19-8-3-2-4-9-19)22(31)18-29-14-16-30(17-15-29)25-26-12-7-13-27-25/h2-13H,14-18H2,1H3/p+1.
What are the key properties of 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone?
1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone has a molecular weight of 412.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-phenylindol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8541928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).