2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

C29H28N2O5 — CID 11620018

About 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11620018) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
• PubChem CID: 11620018
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
• SMILES: CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12
• InChI: InChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33)
• InChIKey: GRIXWELRVVWUAG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	6.33
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-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (CID 11620018) is 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c(-c3ccccc3)noc12.

What is the InChIKey of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?

The InChIKey is GRIXWELRVVWUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-8-22-26(14-13-23-28(30-36-29(22)23)20-9-4-3-5-10-20)35-18-7-17-34-25-12-6-11-24-21(25)15-16-31(24)19-27(32)33/h3-6,9-16H,2,7-8,17-19H2,1H3,(H,32,33).

What are the key properties of 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?

2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 484.55 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11620018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).