3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile

C20H21N5 — CID 43841525

IUPAC3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccnc(N3CCCCC3)n2)c2ccccc21
InChIInChI=1S/C20H21N5/c21-10-6-14-25-15-17(16-7-2-3-8-19(16)25)18-9-11-22-20(23-18)24-12-4-1-5-13-24/h2-3,7-9,11,15H,1,4-6,12-14H2
InChIKeySBRRMHNWBFNZGM-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.00
Rot. Bonds4

About 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile

3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile (PubChem CID 43841525) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile
PubChem CID43841525
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccnc(N3CCCCC3)n2)c2ccccc21
InChIInChI=1S/C20H21N5/c21-10-6-14-25-15-17(16-7-2-3-8-19(16)25)18-9-11-22-20(23-18)24-12-4-1-5-13-24/h2-3,7-9,11,15H,1,4-6,12-14H2
InChIKeySBRRMHNWBFNZGM-UHFFFAOYSA-N
XLogP4.00
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile (CID 43841525) is 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile is N#CCCn1cc(-c2ccnc(N3CCCCC3)n2)c2ccccc21.
What is the InChIKey of 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile?
The InChIKey is SBRRMHNWBFNZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c21-10-6-14-25-15-17(16-7-2-3-8-19(16)25)18-9-11-22-20(23-18)24-12-4-1-5-13-24/h2-3,7-9,11,15H,1,4-6,12-14H2.
What are the key properties of 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile?
3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-piperidin-1-ylpyrimidin-4-yl)indol-1-yl]propanenitrile is sourced from PubChem (CID 43841525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).