3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

C27H26FN3O3 — CID 157378031

About 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid

3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (PubChem CID 157378031) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• PubChem CID: 157378031
• Molecular Formula: C27H26FN3O3
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.20
• IUPAC Name: 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid
• SMILES: O=C(O)CC(c1cccc(F)c1)n1ncc2cc(OCCc3ccc4c(n3)CCCC4)ccc21
• InChI: InChI=1S/C27H26FN3O3/c28-21-6-3-5-19(14-21)26(16-27(32)33)31-25-11-10-23(15-20(25)17-29-31)34-13-12-22-9-8-18-4-1-2-7-24(18)30-22/h3,5-6,8-11,14-15,17,26H,1-2,4,7,12-13,16H2,(H,32,33)
• InChIKey: BKNSNUFLGQVWOO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The IUPAC name of 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid (CID 157378031) is 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid.

What is the SMILES notation for 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The canonical SMILES for 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is O=C(O)CC(c1cccc(F)c1)n1ncc2cc(OCCc3ccc4c(n3)CCCC4)ccc21.

What is the InChIKey of 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

The InChIKey is BKNSNUFLGQVWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-21-6-3-5-19(14-21)26(16-27(32)33)31-25-11-10-23(15-20(25)17-29-31)34-13-12-22-9-8-18-4-1-2-7-24(18)30-22/h3,5-6,8-11,14-15,17,26H,1-2,4,7,12-13,16H2,(H,32,33).

What are the key properties of 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid?

3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid has a molecular weight of 459.52 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoic acid is sourced from PubChem (CID 157378031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).