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

C28H26FN3O4 — CID 142706808

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

2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (PubChem CID 142706808) 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-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
• PubChem CID: 142706808
• Molecular Formula: C28H26FN3O4
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.19
• IUPAC Name: 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
• SMILES: O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCNCc3nc4ccccc4o3)cc12
• InChI: InChI=1S/C28H26FN3O4/c29-21-8-6-19(7-9-21)17-32-18-20(14-28(33)34)23-15-22(10-11-25(23)32)35-13-3-12-30-16-27-31-24-4-1-2-5-26(24)36-27/h1-2,4-11,15,18,30H,3,12-14,16-17H2,(H,33,34)
• InChIKey: VHZPWYTZCXIFQF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid?

The IUPAC name of 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid (CID 142706808) is 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCNCc3nc4ccccc4o3)cc12.

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

The InChIKey is VHZPWYTZCXIFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-21-8-6-19(7-9-21)17-32-18-20(14-28(33)34)23-15-22(10-11-25(23)32)35-13-3-12-30-16-27-31-24-4-1-2-5-26(24)36-27/h1-2,4-11,15,18,30H,3,12-14,16-17H2,(H,33,34).

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

2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 142706808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).