2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid

C19H14F3NO4 — CID 59029121

About 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid

2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid (PubChem CID 59029121) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
• PubChem CID: 59029121
• Molecular Formula: C19H14F3NO4
• Molecular Weight: 377.32 g/mol
• Exact Mass: 377.09
• IUPAC Name: 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
• SMILES: Cc1c(C(C)C(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C19H14F3NO4/c1-8(19(26)27)17-9(2)23(15-7-14(22)16(24)6-11(15)17)18(25)10-3-4-12(20)13(21)5-10/h3-8,24H,1-2H3,(H,26,27)
• InChIKey: HZVNFFWSCQKACU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 79.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.32
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?

The IUPAC name of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid (CID 59029121) is 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid.

What is the SMILES notation for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?

The canonical SMILES for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid is Cc1c(C(C)C(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)c(F)c1.

What is the InChIKey of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?

The InChIKey is HZVNFFWSCQKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-8(19(26)27)17-9(2)23(15-7-14(22)16(24)6-11(15)17)18(25)10-3-4-12(20)13(21)5-10/h3-8,24H,1-2H3,(H,26,27).

What are the key properties of 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid?

2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid has a molecular weight of 377.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 59029121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).