3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C25H25N5O — CID 56537546

IUPAC3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H25N5O/c31-24(11-10-20-18-27-22-9-5-4-8-21(20)22)30-16-14-29(15-17-30)23-12-13-26-25(28-23)19-6-2-1-3-7-19/h1-9,12-13,18,27H,10-11,14-17H2
InChIKeyXISWWKAALGWFRS-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.91
Rot. Bonds5

About 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 56537546) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID56537546
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C25H25N5O/c31-24(11-10-20-18-27-22-9-5-4-8-21(20)22)30-16-14-29(15-17-30)23-12-13-26-25(28-23)19-6-2-1-3-7-19/h1-9,12-13,18,27H,10-11,14-17H2
InChIKeyXISWWKAALGWFRS-UHFFFAOYSA-N
XLogP3.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537482
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537547
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
3-(1H-indol-3-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 2524334
2-[2-(1H-indol-3-yl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109002295
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
1-(2-amino-4-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(1H-indol-3-yl)propan-1-one
CID 56749590
1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 97017418
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 42534114

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 56537546) is 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is XISWWKAALGWFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c31-24(11-10-20-18-27-22-9-5-4-8-21(20)22)30-16-14-29(15-17-30)23-12-13-26-25(28-23)19-6-2-1-3-7-19/h1-9,12-13,18,27H,10-11,14-17H2.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 411.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56537546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).