1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

C22H27N3O — CID 164628817

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H27N3O/c26-21(20-10-9-18-5-3-6-19(18)17-20)7-4-12-24-13-15-25(16-14-24)22-8-1-2-11-23-22/h1-2,8-11,17H,3-7,12-16H2
InChIKeyOJFGNESHNMETMU-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.36
Rot. Bonds6

About 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 164628817) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID164628817
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H27N3O/c26-21(20-10-9-18-5-3-6-19(18)17-20)7-4-12-24-13-15-25(16-14-24)22-8-1-2-11-23-22/h1-2,8-11,17H,3-7,12-16H2
InChIKeyOJFGNESHNMETMU-UHFFFAOYSA-N
XLogP3.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one 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 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (CID 164628817) is 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is OJFGNESHNMETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c26-21(20-10-9-18-5-3-6-19(18)17-20)7-4-12-24-13-15-25(16-14-24)22-8-1-2-11-23-22/h1-2,8-11,17H,3-7,12-16H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 349.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 164628817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).