3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid

C21H14BrF4N3O3 — CID 68928958

About 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid

3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid (PubChem CID 68928958) has the molecular formula C21H14BrF4N3O3 and a molecular weight of 512.26 g/mol. Its IUPAC name is 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid
• PubChem CID: 68928958
• Molecular Formula: C21H14BrF4N3O3
• Molecular Weight: 512.26 g/mol
• Exact Mass: 511.02
• IUPAC Name: 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid
• SMILES: Cc1ccc(F)c2[nH]c(C(F)(F)F)c(C(C(N)=O)c3c(C(=O)O)[nH]c4ccc(Br)cc34)c12
• InChI: InChI=1S/C21H14BrF4N3O3/c1-7-2-4-10(23)16-12(7)14(18(29-16)21(24,25)26)15(19(27)30)13-9-6-8(22)3-5-11(9)28-17(13)20(31)32/h2-6,15,28-29H,1H3,(H2,27,30)(H,31,32)
• InChIKey: XPDZEKYTQGFWAH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 111.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.26
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid (CID 68928958) is 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid is Cc1ccc(F)c2[nH]c(C(F)(F)F)c(C(C(N)=O)c3c(C(=O)O)[nH]c4ccc(Br)cc34)c12.

What is the InChIKey of 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid?

The InChIKey is XPDZEKYTQGFWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF4N3O3/c1-7-2-4-10(23)16-12(7)14(18(29-16)21(24,25)26)15(19(27)30)13-9-6-8(22)3-5-11(9)28-17(13)20(31)32/h2-6,15,28-29H,1H3,(H2,27,30)(H,31,32).

What are the key properties of 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid?

3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid has a molecular weight of 512.26 g/mol, XLogP of 5.19, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-1-[7-fluoro-4-methyl-2-(trifluoromethyl)-1H-indol-3-yl]-2-oxoethyl]-5-bromo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68928958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).