3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid

C16H14FN3O4 — CID 86782582

About 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid

3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid (PubChem CID 86782582) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
• PubChem CID: 86782582
• Molecular Formula: C16H14FN3O4
• Molecular Weight: 331.30 g/mol
• Exact Mass: 331.10
• IUPAC Name: 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
• SMILES: Cc1cc(C(=O)NC(Cc2c[nH]c3cc(F)ccc23)C(=O)O)on1
• InChI: InChI=1S/C16H14FN3O4/c1-8-4-14(24-20-8)15(21)19-13(16(22)23)5-9-7-18-12-6-10(17)2-3-11(9)12/h2-4,6-7,13,18H,5H2,1H3,(H,19,21)(H,22,23)
• InChIKey: DJSGFEMLBHGUDC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.30
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid?

The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid (CID 86782582) is 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid is Cc1cc(C(=O)NC(Cc2c[nH]c3cc(F)ccc23)C(=O)O)on1.

What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid?

The InChIKey is DJSGFEMLBHGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4/c1-8-4-14(24-20-8)15(21)19-13(16(22)23)5-9-7-18-12-6-10(17)2-3-11(9)12/h2-4,6-7,13,18H,5H2,1H3,(H,19,21)(H,22,23).

What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid?

3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid has a molecular weight of 331.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-fluoro-1H-indol-3-yl)-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 86782582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).