2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid

C28H26FN3O4 — CID 51038977

About 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid

2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 51038977) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
• PubChem CID: 51038977
• Molecular Formula: C28H26FN3O4
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.19
• IUPAC Name: 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
• SMILES: CN(CCCOc1ccc2c(c1)c(CC(=O)O)cn2Cc1ccc(F)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C28H26FN3O4/c1-31(28-30-24-5-2-3-6-26(24)36-28)13-4-14-35-22-11-12-25-23(16-22)20(15-27(33)34)18-32(25)17-19-7-9-21(29)10-8-19/h2-3,5-12,16,18H,4,13-15,17H2,1H3,(H,33,34)
• InChIKey: JWWZFPMPTJLVCE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (CID 51038977) is 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?

The canonical SMILES for 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is CN(CCCOc1ccc2c(c1)c(CC(=O)O)cn2Cc1ccc(F)cc1)c1nc2ccccc2o1.

What is the InChIKey of 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?

The InChIKey is JWWZFPMPTJLVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-31(28-30-24-5-2-3-6-26(24)36-28)13-4-14-35-22-11-12-25-23(16-22)20(15-27(33)34)18-32(25)17-19-7-9-21(29)10-8-19/h2-3,5-12,16,18H,4,13-15,17H2,1H3,(H,33,34).

What are the key properties of 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?

2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 51038977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).