5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid

C23H24FN3O5 — CID 175145508

About 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid

5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175145508) has the molecular formula C23H24FN3O5 and a molecular weight of 441.46 g/mol. Its IUPAC name is 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 175145508
• Molecular Formula: C23H24FN3O5
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.17
• IUPAC Name: 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C(C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1)C(N)c1ccc(F)cc1
• InChI: InChI=1S/C23H24FN3O5/c1-23(2,3)32-22(31)18(19(25)12-4-6-14(24)7-5-12)20(28)26-15-8-9-16-13(10-15)11-17(27-16)21(29)30/h4-11,18-19,27H,25H2,1-3H3,(H,26,28)(H,29,30)
• InChIKey: LNWIAMRISAVOCS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 134.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid (CID 175145508) is 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)C(C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1)C(N)c1ccc(F)cc1.

What is the InChIKey of 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is LNWIAMRISAVOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5/c1-23(2,3)32-22(31)18(19(25)12-4-6-14(24)7-5-12)20(28)26-15-8-9-16-13(10-15)11-17(27-16)21(29)30/h4-11,18-19,27H,25H2,1-3H3,(H,26,28)(H,29,30).

What are the key properties of 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 441.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[amino-(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175145508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).