2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid

C16H21FN2O2 — CID 83059146

IUPAC2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid
SMILESCN1CCN(C2(CC(=O)O)CCc3c(F)cccc32)CC1
InChIInChI=1S/C16H21FN2O2/c1-18-7-9-19(10-8-18)16(11-15(20)21)6-5-12-13(16)3-2-4-14(12)17/h2-4H,5-11H2,1H3,(H,20,21)
InChIKeyFEISXHDTWNPTQA-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid

2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid (PubChem CID 83059146) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid
PubChem CID83059146
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid
SMILESCN1CCN(C2(CC(=O)O)CCc3c(F)cccc32)CC1
InChIInChI=1S/C16H21FN2O2/c1-18-7-9-19(10-8-18)16(11-15(20)21)6-5-12-13(16)3-2-4-14(12)17/h2-4H,5-11H2,1H3,(H,20,21)
InChIKeyFEISXHDTWNPTQA-UHFFFAOYSA-N
XLogP1.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid (CID 83059146) is 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid is CN1CCN(C2(CC(=O)O)CCc3c(F)cccc32)CC1.
What is the InChIKey of 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid?
The InChIKey is FEISXHDTWNPTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-18-7-9-19(10-8-18)16(11-15(20)21)6-5-12-13(16)3-2-4-14(12)17/h2-4H,5-11H2,1H3,(H,20,21).
What are the key properties of 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid?
2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid has a molecular weight of 292.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-(4-methylpiperazin-1-yl)-2,3-dihydroinden-1-yl]acetic acid is sourced from PubChem (CID 83059146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).