3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

C25H33N5O2 — CID 55566277

IUPAC3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCC1CCCCN1C(=O)CN1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C25H33N5O2/c1-20-7-4-5-12-30(20)25(32)19-28-15-13-27(14-16-28)18-24(31)22-17-29(11-6-10-26)23-9-3-2-8-21(22)23/h2-3,8-9,17,20H,4-7,11-16,18-19H2,1H3
InChIKeyFFEFHTNHGBGVOT-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.76
Rot. Bonds7

About 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55566277) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
PubChem CID55566277
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESCC1CCCCN1C(=O)CN1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1
InChIInChI=1S/C25H33N5O2/c1-20-7-4-5-12-30(20)25(32)19-28-15-13-27(14-16-28)18-24(31)22-17-29(11-6-10-26)23-9-3-2-8-21(22)23/h2-3,8-9,17,20H,4-7,11-16,18-19H2,1H3
InChIKeyFFEFHTNHGBGVOT-UHFFFAOYSA-N
XLogP2.76
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (CID 55566277) is 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is CC1CCCCN1C(=O)CN1CCN(CC(=O)c2cn(CCC#N)c3ccccc23)CC1.
What is the InChIKey of 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
The InChIKey is FFEFHTNHGBGVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-20-7-4-5-12-30(20)25(32)19-28-15-13-27(14-16-28)18-24(31)22-17-29(11-6-10-26)23-9-3-2-8-21(22)23/h2-3,8-9,17,20H,4-7,11-16,18-19H2,1H3.
What are the key properties of 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?
3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 435.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55566277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).