2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

C24H25N3O3 — CID 42829523

About 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid

2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 42829523) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
• PubChem CID: 42829523
• Molecular Formula: C24H25N3O3
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.19
• IUPAC Name: 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid
• SMILES: Cc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)O)co2)c(C)c1
• InChI: InChI=1S/C24H25N3O3/c1-16-7-8-19(17(2)11-16)13-27(14-23-26-22(15-30-23)24(28)29)10-9-18-12-25-21-6-4-3-5-20(18)21/h3-8,11-12,15,25H,9-10,13-14H2,1-2H3,(H,28,29)
• InChIKey: WDWYVVRKSOTZMJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 82.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid (CID 42829523) is 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is Cc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)O)co2)c(C)c1.

What is the InChIKey of 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?

The InChIKey is WDWYVVRKSOTZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-7-8-19(17(2)11-16)13-27(14-23-26-22(15-30-23)24(28)29)10-9-18-12-25-21-6-4-3-5-20(18)21/h3-8,11-12,15,25H,9-10,13-14H2,1-2H3,(H,28,29).

What are the key properties of 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid?

2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2,4-dimethylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 42829523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).