2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane

C28H32FN3O3 — CID 156725320

About 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane

2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane (PubChem CID 156725320) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
• PubChem CID: 156725320
• Molecular Formula: C28H32FN3O3
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane
• SMILES: CC.CC(C)n1nc(COc2ccccc2CC(=O)O)c2cc(-c3cccc(CN)c3F)ccc21
• InChI: InChI=1S/C26H26FN3O3.C2H6/c1-16(2)30-23-11-10-17(20-8-5-7-19(14-28)26(20)27)12-21(23)22(29-30)15-33-24-9-4-3-6-18(24)13-25(31)32;1-2/h3-12,16H,13-15,28H2,1-2H3,(H,31,32);1-2H3
• InChIKey: JQMSMIJWYTUARN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 90.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane?

The IUPAC name of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane (CID 156725320) is 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane.

What is the SMILES notation for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane?

The canonical SMILES for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane is CC.CC(C)n1nc(COc2ccccc2CC(=O)O)c2cc(-c3cccc(CN)c3F)ccc21.

What is the InChIKey of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane?

The InChIKey is JQMSMIJWYTUARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3.C2H6/c1-16(2)30-23-11-10-17(20-8-5-7-19(14-28)26(20)27)12-21(23)22(29-30)15-33-24-9-4-3-6-18(24)13-25(31)32;1-2/h3-12,16H,13-15,28H2,1-2H3,(H,31,32);1-2H3.

What are the key properties of 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane?

2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane has a molecular weight of 477.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid;ethane is sourced from PubChem (CID 156725320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).