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

C22H20FN3O2S — CID 4057251

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

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 4057251) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 4057251
• Molecular Formula: C22H20FN3O2S
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.13
• IUPAC Name: 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1
• InChI: InChI=1S/C22H20FN3O2S/c23-17-7-5-15(6-8-17)12-26(13-21-25-20(14-29-21)22(27)28)10-9-16-11-24-19-4-2-1-3-18(16)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28)
• InChIKey: MLXDZVSWKSXSLM-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 4057251) is 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1.

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

The InChIKey is MLXDZVSWKSXSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c23-17-7-5-15(6-8-17)12-26(13-21-25-20(14-29-21)22(27)28)10-9-16-11-24-19-4-2-1-3-18(16)19/h1-8,11,14,24H,9-10,12-13H2,(H,27,28).

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

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 4057251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).