2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid

C26H21FN2O3 — CID 170558875

About 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid

2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid (PubChem CID 170558875) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
• PubChem CID: 170558875
• Molecular Formula: C26H21FN2O3
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.15
• IUPAC Name: 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid
• SMILES: Nc1nccc2ccc(-c3cc(F)c4c(c3)C(Oc3ccccc3CC(=O)O)CC4)cc12
• InChI: InChI=1S/C26H21FN2O3/c27-22-13-18(16-6-5-15-9-10-29-26(28)20(15)11-16)12-21-19(22)7-8-24(21)32-23-4-2-1-3-17(23)14-25(30)31/h1-6,9-13,24H,7-8,14H2,(H2,28,29)(H,30,31)
• InChIKey: LCTVMPRMWGRLFD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid (CID 170558875) is 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid is Nc1nccc2ccc(-c3cc(F)c4c(c3)C(Oc3ccccc3CC(=O)O)CC4)cc12.

What is the InChIKey of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?

The InChIKey is LCTVMPRMWGRLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c27-22-13-18(16-6-5-15-9-10-29-26(28)20(15)11-16)12-21-19(22)7-8-24(21)32-23-4-2-1-3-17(23)14-25(30)31/h1-6,9-13,24H,7-8,14H2,(H2,28,29)(H,30,31).

What are the key properties of 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid?

2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid has a molecular weight of 428.46 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-(1-aminoisoquinolin-7-yl)-4-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]acetic acid is sourced from PubChem (CID 170558875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).