1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H26FN5O2 — CID 56653804

IUPAC1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(C)COc1cc(N2CCN(CC(=O)c3c[nH]c4ccc(F)cc34)CC2)ncn1
InChIInChI=1S/C22H26FN5O2/c1-15(2)13-30-22-10-21(25-14-26-22)28-7-5-27(6-8-28)12-20(29)18-11-24-19-4-3-16(23)9-17(18)19/h3-4,9-11,14-15,24H,5-8,12-13H2,1-2H3
InChIKeyAWGJANXPWGBSHA-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.14
Rot. Bonds7

About 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 56653804) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID56653804
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(C)COc1cc(N2CCN(CC(=O)c3c[nH]c4ccc(F)cc34)CC2)ncn1
InChIInChI=1S/C22H26FN5O2/c1-15(2)13-30-22-10-21(25-14-26-22)28-7-5-27(6-8-28)12-20(29)18-11-24-19-4-3-16(23)9-17(18)19/h3-4,9-11,14-15,24H,5-8,12-13H2,1-2H3
InChIKeyAWGJANXPWGBSHA-UHFFFAOYSA-N
XLogP3.14
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 56653804) is 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(C)COc1cc(N2CCN(CC(=O)c3c[nH]c4ccc(F)cc34)CC2)ncn1.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is AWGJANXPWGBSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15(2)13-30-22-10-21(25-14-26-22)28-7-5-27(6-8-28)12-20(29)18-11-24-19-4-3-16(23)9-17(18)19/h3-4,9-11,14-15,24H,5-8,12-13H2,1-2H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 411.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56653804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).