2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid

C16H20N2O3 — CID 22467008

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCN1CCN(CC2C(=O)c3ccccc3C2C(=O)O)CC1
InChIInChI=1S/C16H20N2O3/c1-17-6-8-18(9-7-17)10-13-14(16(20)21)11-4-2-3-5-12(11)15(13)19/h2-5,13-14H,6-10H2,1H3,(H,20,21)
InChIKeyNBPQTNVMLSTJJN-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.91
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid

2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid (PubChem CID 22467008) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid
PubChem CID22467008
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid
SMILESCN1CCN(CC2C(=O)c3ccccc3C2C(=O)O)CC1
InChIInChI=1S/C16H20N2O3/c1-17-6-8-18(9-7-17)10-13-14(16(20)21)11-4-2-3-5-12(11)15(13)19/h2-5,13-14H,6-10H2,1H3,(H,20,21)
InChIKeyNBPQTNVMLSTJJN-UHFFFAOYSA-N
XLogP0.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid 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 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid (CID 22467008) is 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid is CN1CCN(CC2C(=O)c3ccccc3C2C(=O)O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid?
The InChIKey is NBPQTNVMLSTJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-17-6-8-18(9-7-17)10-13-14(16(20)21)11-4-2-3-5-12(11)15(13)19/h2-5,13-14H,6-10H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid?
2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1,2-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 22467008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).