3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

C21H18F2N2O5 — CID 69487257

About 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (PubChem CID 69487257) has the molecular formula C21H18F2N2O5 and a molecular weight of 416.38 g/mol. Its IUPAC name is 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
• PubChem CID: 69487257
• Molecular Formula: C21H18F2N2O5
• Molecular Weight: 416.38 g/mol
• Exact Mass: 416.12
• IUPAC Name: 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
• SMILES: Cc1c(CC(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H18F2N2O5/c1-11-14(9-19(27)24-7-6-20(28)29)15-8-18(26)16(23)10-17(15)25(11)21(30)12-2-4-13(22)5-3-12/h2-5,8,10,26H,6-7,9H2,1H3,(H,24,27)(H,28,29)
• InChIKey: IQMNZRWXWPLOEM-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 108.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.38
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (CID 69487257) is 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is Cc1c(CC(=O)NCCC(=O)O)c2cc(O)c(F)cc2n1C(=O)c1ccc(F)cc1.

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

The InChIKey is IQMNZRWXWPLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5/c1-11-14(9-19(27)24-7-6-20(28)29)15-8-18(26)16(23)10-17(15)25(11)21(30)12-2-4-13(22)5-3-12/h2-5,8,10,26H,6-7,9H2,1H3,(H,24,27)(H,28,29).

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

3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 416.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 69487257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).